1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea

2.1.2 InChI

InChI=1S/C17H22Cl2N6O/c1-11-9-15(20-7-4-8-25(2)3)23-16(21-11)24-17(26)22-12-5-6-13(18)14(19)10-12/h5-6,9-10H,4,7-8H2,1-3H3,(H3,20,21,22,23,24,26)

2.1.3 InChI Key

MWEZWAONAIZIAQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=NC(=N1)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)NCCCN(C)C

2.2 Other Identifiers

2.2.1 UNII

4Z0F3ZM8ZD

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 4z0f3zm8zd

2. Ct-179

3. 1996636-69-1

4. Urea, N-(3,4-dichlorophenyl)-n'-(4-((3-(dimethylamino)propyl)amino)-6-methyl-2-pyrimidinyl)-

5. Unii-4z0f3zm8zd

6. Schembl18053805

2.4 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₂Cl₂N₆O
Molecular Weight	397.3 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	396.1232147 g/mol
Monoisotopic Mass	396.1232147 g/mol
Topological Polar Surface Area	82.2 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	442
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

CT-179