2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine

C17H12ClF3N4O — CID 112904430

IUPAC2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Cl)cc1Nc1nccc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C17H12ClF3N4O/c1-26-13-5-2-9(18)8-12(13)24-17-22-7-6-14(25-17)23-11-4-3-10(19)15(20)16(11)21/h2-8H,1H3,(H2,22,23,24,25)
InChIKeyJCLQRFZFLTZAOI-UHFFFAOYSA-N
MW380.76 g/mol
LogP5.04
Rot. Bonds5

About 2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine

2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (PubChem CID 112904430) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
PubChem CID112904430
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Cl)cc1Nc1nccc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C17H12ClF3N4O/c1-26-13-5-2-9(18)8-12(13)24-17-22-7-6-14(25-17)23-11-4-3-10(19)15(20)16(11)21/h2-8H,1H3,(H2,22,23,24,25)
InChIKeyJCLQRFZFLTZAOI-UHFFFAOYSA-N
XLogP5.04
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.76
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)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

4-N-(5-chloro-2-methoxyphenyl)-2-N-(4-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112904018
2-N-(5-chloro-2-methoxyphenyl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903920
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112904397
4-N-(5-chloro-2-methoxyphenyl)-2-N-(2,6-difluorophenyl)pyrimidine-2,4-diamine
CID 112904387
2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904048
2-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904156
4-N-(4-chloro-2-methylphenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112903990
4-N-(2,5-dichlorophenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112905091
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902498
methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112904407
2-N-(5-chloro-2-methoxyphenyl)-4-N-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902605
4-N-(5-chloro-2-methoxyphenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80763652

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (CID 112904430) is 2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is COc1ccc(Cl)cc1Nc1nccc(Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is JCLQRFZFLTZAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c1-26-13-5-2-9(18)8-12(13)24-17-22-7-6-14(25-17)23-11-4-3-10(19)15(20)16(11)21/h2-8H,1H3,(H2,22,23,24,25).
What are the key properties of 2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 380.76 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112904430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).