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

C17H14BrClN4 — CID 112903833

IUPAC4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(Nc3ccc(Cl)cc3)n2)ccc1Br
InChIInChI=1S/C17H14BrClN4/c1-11-10-14(6-7-15(11)18)21-16-8-9-20-17(23-16)22-13-4-2-12(19)3-5-13/h2-10H,1H3,(H2,20,21,22,23)
InChIKeyXYTJWUXFLRHYLQ-UHFFFAOYSA-N
MW389.68 g/mol
LogP5.69
Rot. Bonds4

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

4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine (PubChem CID 112903833) has the molecular formula C17H14BrClN4 and a molecular weight of 389.68 g/mol. Its IUPAC name is 4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine
PubChem CID112903833
Molecular FormulaC17H14BrClN4
Molecular Weight389.68 g/mol
Exact Mass388.01
IUPAC Name4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(Nc3ccc(Cl)cc3)n2)ccc1Br
InChIInChI=1S/C17H14BrClN4/c1-11-10-14(6-7-15(11)18)21-16-8-9-20-17(23-16)22-13-4-2-12(19)3-5-13/h2-10H,1H3,(H2,20,21,22,23)
InChIKeyXYTJWUXFLRHYLQ-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

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Related Compounds

2-N-(1,3-benzodioxol-5-yl)-4-N-(4-bromo-3-methylphenyl)pyrimidine-2,4-diamine
CID 112906402
2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine
CID 112903672
2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107
4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904604
4-N-(4-bromo-3-methylphenyl)-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890498
4-N-(3,4-dichlorophenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112902002
2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900416
2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112900224
2-N-(5-chloro-2-methoxyphenyl)-4-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902552
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903799
2-N-(4-chlorophenyl)-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine
CID 112903842
4-N-[(4-chlorophenyl)methyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112891930

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine (CID 112903833) is 4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ccnc(Nc3ccc(Cl)cc3)n2)ccc1Br.
What is the InChIKey of 4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is XYTJWUXFLRHYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4/c1-11-10-14(6-7-15(11)18)21-16-8-9-20-17(23-16)22-13-4-2-12(19)3-5-13/h2-10H,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
4-N-(4-bromo-3-methylphenyl)-2-N-(4-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 4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112903833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).