2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine

C15H19ClN4 — CID 112883014

IUPAC2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H19ClN4/c1-2-3-9-17-15-18-10-8-14(20-15)19-11-12-4-6-13(16)7-5-12/h4-8,10H,2-3,9,11H2,1H3,(H2,17,18,19,20)
InChIKeyOLYJRCALCKGAIV-UHFFFAOYSA-N
MW290.80 g/mol
LogP3.95
Rot. Bonds7

About 2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine

2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 112883014) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID112883014
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H19ClN4/c1-2-3-9-17-15-18-10-8-14(20-15)19-11-12-4-6-13(16)7-5-12/h4-8,10H,2-3,9,11H2,1H3,(H2,17,18,19,20)
InChIKeyOLYJRCALCKGAIV-UHFFFAOYSA-N
XLogP3.95
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine
CID 112891913
4-N-benzyl-2-N-butylpyrimidine-2,4-diamine
CID 112883005
4-N-[(4-chlorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80766149
2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112883016
4-N-[(4-chlorophenyl)methyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885863
4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112882820
4-N-butyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112882829
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891919
4-N-[(4-chlorophenyl)methyl]-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112891882
2-N-butyl-4-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112883006
4-N-[(4-chlorophenyl)methyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112891930
N-[(4-chlorophenyl)methyl]-2-(pentylamino)pyrimidine-4-carboxamide
CID 109306058

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine (CID 112883014) is 2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine is CCCCNc1nccc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is OLYJRCALCKGAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-2-3-9-17-15-18-10-8-14(20-15)19-11-12-4-6-13(16)7-5-12/h4-8,10H,2-3,9,11H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine?
2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 290.80 g/mol, XLogP of 3.95, 7 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-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112883014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).