1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-anilinopyrimidine-5-carboxylate

2.1.2 InChI

InChI=1S/C13H13N3O2/c1-2-18-12(17)10-8-14-13(15-9-10)16-11-6-4-3-5-7-11/h3-9H,2H2,1H3,(H,14,15,16)

2.1.3 InChI Key

VDFXHOLXBPOFSI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CN=C(N=C1)NC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 864172-93-0

2. Schembl3697439

3. Zinc59856641

4. Da-34397

5. Ft-0713054

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃N₃O₂
Molecular Weight	243.26 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	243.100776666 g/mol
Monoisotopic Mass	243.100776666 g/mol
Topological Polar Surface Area	64.1 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	259
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 864172-93-0