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

C17H13BrF2N4 — CID 112906391

IUPAC4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Br)ccc1Nc1ccnc(Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H13BrF2N4/c1-10-8-11(18)2-5-15(10)23-16-6-7-21-17(24-16)22-12-3-4-13(19)14(20)9-12/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyXGSISTGFESZSRD-UHFFFAOYSA-N
MW391.22 g/mol
LogP5.31
Rot. Bonds4

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

4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine (PubChem CID 112906391) has the molecular formula C17H13BrF2N4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
PubChem CID112906391
Molecular FormulaC17H13BrF2N4
Molecular Weight391.22 g/mol
Exact Mass390.03
IUPAC Name4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Br)ccc1Nc1ccnc(Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H13BrF2N4/c1-10-8-11(18)2-5-15(10)23-16-6-7-21-17(24-16)22-12-3-4-13(19)14(20)9-12/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyXGSISTGFESZSRD-UHFFFAOYSA-N
XLogP5.31
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.22
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)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-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904489
4-N-(4-bromo-2-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 84506008
4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112903406
4-N-(4-bromo-2-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80759361
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112904250
2-N-(3-bromo-4-methylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112901813
2-N-(3-bromophenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112903448
2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904048
2-N-(3,4-difluorophenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905143
2-N-(2,5-dichlorophenyl)-4-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112906684
2-N-(3,4-difluorophenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883331
4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903833

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine (CID 112906391) is 4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine is Cc1cc(Br)ccc1Nc1ccnc(Nc2ccc(F)c(F)c2)n1.
What is the InChIKey of 4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is XGSISTGFESZSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N4/c1-10-8-11(18)2-5-15(10)23-16-6-7-21-17(24-16)22-12-3-4-13(19)14(20)9-12/h2-9H,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine?
4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 391.22 g/mol, XLogP of 5.31, 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-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112906391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).