6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine

C14H18ClN5 — CID 19134851

IUPAC6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(Nc2ccccc2Cl)c1N
InChIInChI=1S/C14H18ClN5/c1-2-3-8-17-13-12(16)14(19-9-18-13)20-11-7-5-4-6-10(11)15/h4-7,9H,2-3,8,16H2,1H3,(H2,17,18,19,20)
InChIKeyXAHPPEXXRYUJJM-UHFFFAOYSA-N
MW291.79 g/mol
LogP3.67
Rot. Bonds6

About 6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine

6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine (PubChem CID 19134851) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine
PubChem CID19134851
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(Nc2ccccc2Cl)c1N
InChIInChI=1S/C14H18ClN5/c1-2-3-8-17-13-12(16)14(19-9-18-13)20-11-7-5-4-6-10(11)15/h4-7,9H,2-3,8,16H2,1H3,(H2,17,18,19,20)
InChIKeyXAHPPEXXRYUJJM-UHFFFAOYSA-N
XLogP3.67
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine 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-(2,3-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142390
6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544033
4-N,6-N-bis(2-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19147893
6-N-hexadecyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 19142376
6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546354
6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19134919
6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544891
6-N-(2-chlorophenyl)-4-N-(2,5-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22547049
4-N-(3-chloro-2-methylphenyl)-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 22545331
6-N-(2-chlorophenyl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19143159
6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19134877
4-N-[(2-chlorophenyl)methyl]-6-N-propylpyrimidine-4,5,6-triamine
CID 19135528

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine (CID 19134851) is 6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine is CCCCNc1ncnc(Nc2ccccc2Cl)c1N.
What is the InChIKey of 6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine?
The InChIKey is XAHPPEXXRYUJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c1-2-3-8-17-13-12(16)14(19-9-18-13)20-11-7-5-4-6-10(11)15/h4-7,9H,2-3,8,16H2,1H3,(H2,17,18,19,20).
What are the key properties of 6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine?
6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine has a molecular weight of 291.79 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19134851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).