6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine

C15H20ClN5 — CID 19134877

IUPAC6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(NCc2ccc(Cl)cc2)c1N
InChIInChI=1S/C15H20ClN5/c1-2-3-8-18-14-13(17)15(21-10-20-14)19-9-11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9,17H2,1H3,(H2,18,19,20,21)
InChIKeyJSTCFLRMVLZLIC-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.54
Rot. Bonds7

About 6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine

6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine (PubChem CID 19134877) has the molecular formula C15H20ClN5 and a molecular weight of 305.81 g/mol. Its IUPAC name is 6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
PubChem CID19134877
Molecular FormulaC15H20ClN5
Molecular Weight305.81 g/mol
Exact Mass305.14
IUPAC Name6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(NCc2ccc(Cl)cc2)c1N
InChIInChI=1S/C15H20ClN5/c1-2-3-8-18-14-13(17)15(21-10-20-14)19-9-11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9,17H2,1H3,(H2,18,19,20,21)
InChIKeyJSTCFLRMVLZLIC-UHFFFAOYSA-N
XLogP3.54
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine
CID 82455263
6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142422
4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine
CID 80750556
4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19134776
4-N-[(4-chlorophenyl)methyl]-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145582
4-N-butan-2-yl-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150593
6-N-[(4-chlorophenyl)methyl]-4-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544359
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22547277
6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546354
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541701
6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544891
4-N-[(4-chlorophenyl)methyl]-6-propan-2-yloxypyrimidine-4,5-diamine
CID 19150555

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine (CID 19134877) is 6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine is CCCCNc1ncnc(NCc2ccc(Cl)cc2)c1N.
What is the InChIKey of 6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
The InChIKey is JSTCFLRMVLZLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5/c1-2-3-8-18-14-13(17)15(21-10-20-14)19-9-11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9,17H2,1H3,(H2,18,19,20,21).
What are the key properties of 6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine has a molecular weight of 305.81 g/mol, XLogP of 3.54, 7 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-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19134877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).