6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine

C18H27N5 — CID 22539974

IUPAC6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(Nc2ccc(CCCC)cc2)c1N
InChIInChI=1S/C18H27N5/c1-3-5-7-14-8-10-15(11-9-14)23-18-16(19)17(21-13-22-18)20-12-6-4-2/h8-11,13H,3-7,12,19H2,1-2H3,(H2,20,21,22,23)
InChIKeyWYAMVALUDRQLBU-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.36
Rot. Bonds9

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

6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine (PubChem CID 22539974) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
PubChem CID22539974
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(Nc2ccc(CCCC)cc2)c1N
InChIInChI=1S/C18H27N5/c1-3-5-7-14-8-10-15(11-9-14)23-18-16(19)17(21-13-22-18)20-12-6-4-2/h8-11,13H,3-7,12,19H2,1-2H3,(H2,20,21,22,23)
InChIKeyWYAMVALUDRQLBU-UHFFFAOYSA-N
XLogP4.36
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.36
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-(4-butylphenyl)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-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142409
4-N-(4-butylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80780181
6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 22540135
6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
CID 22540062
6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22540036
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865
4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135400
6-N-(4-butylphenyl)-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5,6-triamine
CID 22540147
6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544891
N'-[5-amino-6-(4-butylanilino)pyrimidin-4-yl]-2-phenylacetohydrazide
CID 22540106
4-N-(4-butylphenyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80779469
5-amino-4-(4-butylanilino)-1H-pyrimidin-6-one
CID 135709693

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine (CID 22539974) is 6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine is CCCCNc1ncnc(Nc2ccc(CCCC)cc2)c1N.
What is the InChIKey of 6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is WYAMVALUDRQLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-3-5-7-14-8-10-15(11-9-14)23-18-16(19)17(21-13-22-18)20-12-6-4-2/h8-11,13H,3-7,12,19H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine?
6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 313.45 g/mol, XLogP of 4.36, 9 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-butylphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22539974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).