2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine

C16H21ClN4 — CID 112909155

IUPAC2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1nc(C)cc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C16H21ClN4/c1-5-11(3)18-16-19-12(4)8-15(21-16)20-13-7-6-10(2)14(17)9-13/h6-9,11H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyZAOZTFXZNFDYHU-UHFFFAOYSA-N
MW304.83 g/mol
LogP4.70
Rot. Bonds5

About 2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine

2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112909155) has the molecular formula C16H21ClN4 and a molecular weight of 304.83 g/mol. Its IUPAC name is 2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112909155
Molecular FormulaC16H21ClN4
Molecular Weight304.83 g/mol
Exact Mass304.15
IUPAC Name2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1nc(C)cc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C16H21ClN4/c1-5-11(3)18-16-19-12(4)8-15(21-16)20-13-7-6-10(2)14(17)9-13/h6-9,11H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyZAOZTFXZNFDYHU-UHFFFAOYSA-N
XLogP4.70
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-butan-2-yl-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112909132
4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine
CID 112909200
3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940963
2-N-(3-chloro-4-methylphenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930142
4-N-(3-chloro-4-methylphenyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930110
2-N-(3-chloro-4-methylphenyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916687
4-N-(3-chloro-4-methylphenyl)-2-N-cyclopropyl-6-methylpyrimidine-2,4-diamine
CID 112907619
2-N-butan-2-yl-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112909060
4-N-(3,4-dimethylphenyl)-6-methyl-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916813
2-N-(3-chloro-4-methylphenyl)-4-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930113
4-N-(3-chloro-4-methylphenyl)-2-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917412
2-N-butan-2-yl-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112909147

Frequently Asked Questions

What is the IUPAC name of 2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine (CID 112909155) is 2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine is CCC(C)Nc1nc(C)cc(Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is ZAOZTFXZNFDYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-5-11(3)18-16-19-12(4)8-15(21-16)20-13-7-6-10(2)14(17)9-13/h6-9,11H,5H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine?
2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 304.83 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112909155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).