4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine

C12H13ClN4 — CID 80755520

IUPAC4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1nccc(Nc2ccc(C)cc2Cl)n1
InChIInChI=1S/C12H13ClN4/c1-8-3-4-10(9(13)7-8)16-11-5-6-15-12(14-2)17-11/h3-7H,1-2H3,(H2,14,15,16,17)
InChIKeyKEDGGYCKTKPDKK-UHFFFAOYSA-N
MW248.72 g/mol
LogP3.22
Rot. Bonds3

About 4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine

4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80755520) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID80755520
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1nccc(Nc2ccc(C)cc2Cl)n1
InChIInChI=1S/C12H13ClN4/c1-8-3-4-10(9(13)7-8)16-11-5-6-15-12(14-2)17-11/h3-7H,1-2H3,(H2,14,15,16,17)
InChIKeyKEDGGYCKTKPDKK-UHFFFAOYSA-N
XLogP3.22
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-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-bromo-2-chlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80824850
4-N-(4-bromo-2-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80759361
4-N-(2,5-dibromophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80802722
4-N-(2-chloro-4-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80755521
4-N-(4-methoxy-2-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80824739
4-N-(5-fluoro-2-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80762283
4-N-(4-chloro-3-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80802835
4-N-(2-chloro-4-fluorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80757509
4-N-(2-chloro-4,6-difluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 83082816
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112904304
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112905095
4-N-(3,4-dichlorophenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112902002

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine (CID 80755520) is 4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine is CNc1nccc(Nc2ccc(C)cc2Cl)n1.
What is the InChIKey of 4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is KEDGGYCKTKPDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-8-3-4-10(9(13)7-8)16-11-5-6-15-12(14-2)17-11/h3-7H,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine?
4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 248.72 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-4-methylphenyl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80755520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).