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

C16H22N4 — CID 112900149

IUPAC4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nccc(NCCC(C)C)n2)c1
InChIInChI=1S/C16H22N4/c1-12(2)7-9-17-15-8-10-18-16(20-15)19-14-6-4-5-13(3)11-14/h4-6,8,10-12H,7,9H2,1-3H3,(H2,17,18,19,20)
InChIKeyNPSCLRSGKKVJBY-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.99
Rot. Bonds6

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

4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 112900149) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
PubChem CID112900149
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nccc(NCCC(C)C)n2)c1
InChIInChI=1S/C16H22N4/c1-12(2)7-9-17-15-8-10-18-16(20-15)19-14-6-4-5-13(3)11-14/h4-6,8,10-12H,7,9H2,1-3H3,(H2,17,18,19,20)
InChIKeyNPSCLRSGKKVJBY-UHFFFAOYSA-N
XLogP3.99
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112900224
4-N-[3-(dimethylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 91504160
2-N-(2,6-difluorophenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112900250
2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 91217991
N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112900295
2-N-(4-bromophenyl)-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901881
4-methyl-N-(3-methylphenyl)pyrimidin-2-amine
CID 12817737
2-N-(3,5-dimethylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881826
3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193723
4-N-(3,4-dichlorophenyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901934
methyl 4-[[4-(3-methylbutylamino)pyrimidin-2-yl]amino]benzoate
CID 112900206
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112897214

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine (CID 112900149) is 4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine is Cc1cccc(Nc2nccc(NCCC(C)C)n2)c1.
What is the InChIKey of 4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine?
The InChIKey is NPSCLRSGKKVJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-12(2)7-9-17-15-8-10-18-16(20-15)19-14-6-4-5-13(3)11-14/h4-6,8,10-12H,7,9H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine?
4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 270.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112900149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).