2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine

C17H14BrClN4 — CID 112903672

IUPAC2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nccc(Nc3cccc(Cl)c3)n2)cc1Br
InChIInChI=1S/C17H14BrClN4/c1-11-5-6-14(10-15(11)18)22-17-20-8-7-16(23-17)21-13-4-2-3-12(19)9-13/h2-10H,1H3,(H2,20,21,22,23)
InChIKeyXMNJCJSVLZSTIX-UHFFFAOYSA-N
MW389.68 g/mol
LogP5.69
Rot. Bonds4

About 2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine

2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine (PubChem CID 112903672) has the molecular formula C17H14BrClN4 and a molecular weight of 389.68 g/mol. Its IUPAC name is 2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine
PubChem CID112903672
Molecular FormulaC17H14BrClN4
Molecular Weight389.68 g/mol
Exact Mass388.01
IUPAC Name2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nccc(Nc3cccc(Cl)c3)n2)cc1Br
InChIInChI=1S/C17H14BrClN4/c1-11-5-6-14(10-15(11)18)22-17-20-8-7-16(23-17)21-13-4-2-3-12(19)9-13/h2-10H,1H3,(H2,20,21,22,23)
InChIKeyXMNJCJSVLZSTIX-UHFFFAOYSA-N
XLogP5.69
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.68
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

2-N-(3-bromo-4-methylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112901813
4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903833
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681
4-N-(3,4-dichlorophenyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901934
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine
CID 112904503
2-N-(3-chlorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881843
2-N-(3-bromo-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881854
2-N-(4-bromophenyl)-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901881
2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107
2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine
CID 112882918
4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine
CID 112885012

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine (CID 112903672) is 2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine is Cc1ccc(Nc2nccc(Nc3cccc(Cl)c3)n2)cc1Br.
What is the InChIKey of 2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is XMNJCJSVLZSTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4/c1-11-5-6-14(10-15(11)18)22-17-20-8-7-16(23-17)21-13-4-2-3-12(19)9-13/h2-10H,1H3,(H2,20,21,22,23).
What are the key properties of 2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine?
2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine has a molecular weight of 389.68 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112903672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).