4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

C17H15ClN6O — CID 44529119

IUPAC4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
SMILESNc1nc(Nc2cccc(Cl)c2)ncc1C(=O)NCc1ccncc1
InChIInChI=1S/C17H15ClN6O/c18-12-2-1-3-13(8-12)23-17-22-10-14(15(19)24-17)16(25)21-9-11-4-6-20-7-5-11/h1-8,10H,9H2,(H,21,25)(H3,19,22,23,24)
InChIKeyUEMLNDCJYQMAEW-UHFFFAOYSA-N
MW354.80 g/mol
LogP2.78
Rot. Bonds5

About 4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 44529119) has the molecular formula C17H15ClN6O and a molecular weight of 354.80 g/mol. Its IUPAC name is 4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
PubChem CID44529119
Molecular FormulaC17H15ClN6O
Molecular Weight354.80 g/mol
Exact Mass354.10
IUPAC Name4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
SMILESNc1nc(Nc2cccc(Cl)c2)ncc1C(=O)NCc1ccncc1
InChIInChI=1S/C17H15ClN6O/c18-12-2-1-3-13(8-12)23-17-22-10-14(15(19)24-17)16(25)21-9-11-4-6-20-7-5-11/h1-8,10H,9H2,(H,21,25)(H3,19,22,23,24)
InChIKeyUEMLNDCJYQMAEW-UHFFFAOYSA-N
XLogP2.78
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide (CID 44529119) is 4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide is Nc1nc(Nc2cccc(Cl)c2)ncc1C(=O)NCc1ccncc1.
What is the InChIKey of 4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is UEMLNDCJYQMAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O/c18-12-2-1-3-13(8-12)23-17-22-10-14(15(19)24-17)16(25)21-9-11-4-6-20-7-5-11/h1-8,10H,9H2,(H,21,25)(H3,19,22,23,24).
What are the key properties of 4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide?
4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 354.80 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 44529119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).