2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine

C16H21ClN4 — CID 112883085

IUPAC2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(Nc2c(C)cc(C)cc2Cl)n1
InChIInChI=1S/C16H21ClN4/c1-4-5-7-18-16-19-8-6-14(21-16)20-15-12(3)9-11(2)10-13(15)17/h6,8-10H,4-5,7H2,1-3H3,(H2,18,19,20,21)
InChIKeyQGFDJQVRYJCPNQ-UHFFFAOYSA-N
MW304.83 g/mol
LogP4.70
Rot. Bonds6

About 2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine

2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine (PubChem CID 112883085) has the molecular formula C16H21ClN4 and a molecular weight of 304.83 g/mol. Its IUPAC name is 2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine
PubChem CID112883085
Molecular FormulaC16H21ClN4
Molecular Weight304.83 g/mol
Exact Mass304.15
IUPAC Name2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(Nc2c(C)cc(C)cc2Cl)n1
InChIInChI=1S/C16H21ClN4/c1-4-5-7-18-16-19-8-6-14(21-16)20-15-12(3)9-11(2)10-13(15)17/h6,8-10H,4-5,7H2,1-3H3,(H2,18,19,20,21)
InChIKeyQGFDJQVRYJCPNQ-UHFFFAOYSA-N
XLogP4.70
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine
CID 112883132
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895521
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892586
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893746
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112904250
4-N-(4-bromo-2,6-dimethylphenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80847856
2-N-(2-chloro-4,6-dimethylphenyl)-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906929
4-N-(3-bromo-5-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 107580994
4-N-(2,3-dichlorophenyl)-2-N-pentylpyrimidine-2,4-diamine
CID 112900546
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112904246
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893482
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine (CID 112883085) is 2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine is CCCCNc1nccc(Nc2c(C)cc(C)cc2Cl)n1.
What is the InChIKey of 2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine?
The InChIKey is QGFDJQVRYJCPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-4-5-7-18-16-19-8-6-14(21-16)20-15-12(3)9-11(2)10-13(15)17/h6,8-10H,4-5,7H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine?
2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine has a molecular weight of 304.83 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112883085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).