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

C18H17BrN4O — CID 112904604

IUPAC4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccccc1Nc1nccc(Nc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C18H17BrN4O/c1-12-11-13(7-8-14(12)19)21-17-9-10-20-18(23-17)22-15-5-3-4-6-16(15)24-2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyVXLBLFSSGKLIQM-UHFFFAOYSA-N
MW385.27 g/mol
LogP5.04
Rot. Bonds5

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

4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112904604) has the molecular formula C18H17BrN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is 4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
PubChem CID112904604
Molecular FormulaC18H17BrN4O
Molecular Weight385.27 g/mol
Exact Mass384.06
IUPAC Name4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccccc1Nc1nccc(Nc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C18H17BrN4O/c1-12-11-13(7-8-14(12)19)21-17-9-10-20-18(23-17)22-15-5-3-4-6-16(15)24-2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyVXLBLFSSGKLIQM-UHFFFAOYSA-N
XLogP5.04
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.27
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-bromophenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904434
2-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904556
2-N-(5-chloro-2-methoxyphenyl)-4-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902552
4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903833
2-N-(2-methoxyphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112904592
N-(4-bromo-3-methoxyphenyl)-2-hydrazinylpyrimidin-4-amine
CID 82861467
4-N-(3,4-dimethoxyphenyl)-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903113
4-N-(3-methoxyphenyl)-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904627
2-N-(3-bromo-4-methylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112901813
4-N-(3,4-dimethylphenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902557
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904305
2-N-(3-bromo-4-methylphenyl)-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892194

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine (CID 112904604) is 4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine is COc1ccccc1Nc1nccc(Nc2ccc(Br)c(C)c2)n1.
What is the InChIKey of 4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is VXLBLFSSGKLIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O/c1-12-11-13(7-8-14(12)19)21-17-9-10-20-18(23-17)22-15-5-3-4-6-16(15)24-2/h3-11H,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine?
4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 385.27 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 4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112904604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).