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

C16H21BrN4 — CID 112900224

IUPAC2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nccc(NCCC(C)C)n2)ccc1Br
InChIInChI=1S/C16H21BrN4/c1-11(2)6-8-18-15-7-9-19-16(21-15)20-13-4-5-14(17)12(3)10-13/h4-5,7,9-11H,6,8H2,1-3H3,(H2,18,19,20,21)
InChIKeyZKFDJDXLXQTUGP-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.75
Rot. Bonds6

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

2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine (PubChem CID 112900224) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
PubChem CID112900224
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nccc(NCCC(C)C)n2)ccc1Br
InChIInChI=1S/C16H21BrN4/c1-11(2)6-8-18-15-7-9-19-16(21-15)20-13-4-5-14(17)12(3)10-13/h4-5,7,9-11H,6,8H2,1-3H3,(H2,18,19,20,21)
InChIKeyZKFDJDXLXQTUGP-UHFFFAOYSA-N
XLogP4.75
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900416
4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112900149
2-N-(3-bromo-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881854
2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine
CID 112882918
4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903833
methyl 4-[[4-(3-methylbutylamino)pyrimidin-2-yl]amino]benzoate
CID 112900206
4-N-[2-(dimethylamino)ethyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 23653412
4-N-(4-bromo-3-methylphenyl)-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890498
2-N-(3-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893750
2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886076
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-bromo-3-methylphenyl)pyrimidine-2,4-diamine
CID 112906402
2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine (CID 112900224) is 2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine is Cc1cc(Nc2nccc(NCCC(C)C)n2)ccc1Br.
What is the InChIKey of 2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine?
The InChIKey is ZKFDJDXLXQTUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-11(2)6-8-18-15-7-9-19-16(21-15)20-13-4-5-14(17)12(3)10-13/h4-5,7,9-11H,6,8H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine?
2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine has a molecular weight of 349.28 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112900224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).