1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

2.1.2 InChI

InChI=1S/C17H23N5O/c1-13-12-19-17(21-16(13)18)20-14-4-6-15(7-5-14)23-11-10-22-8-2-3-9-22/h4-7,12H,2-3,8-11H2,1H3,(H3,18,19,20,21)

2.1.3 InChI Key

BLMVITRKCQFTHW-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 936092-38-5

2. 5-methyl-2-n-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

3. Schembl270422

4. Dtxsid10727478

5. Blmvitrkcqfthw-uhfffaoysa-n

6. Sb58446

7. 5-methyl-n2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-pyrimidine-2,4-diamine

8. 5-methyl-n~2~-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}pyrimidine-2,4-diamine

9. 5-methyl-n2-[4-(2-pyrrolidin-1-yl-ethoxy)-pheriyl]-pyrimidine-2,4-diamine

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₃N₅O
Molecular Weight	313.4 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	76.3
Heavy Atom Count	23
Formal Charge	0
Complexity	342
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 936092-38-5