6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine

C21H31N5O — CID 19143097

IUPAC6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine
SMILESCCCCOc1ccc(Nc2ncnc(NC3CCCCCC3)c2N)cc1
InChIInChI=1S/C21H31N5O/c1-2-3-14-27-18-12-10-17(11-13-18)26-21-19(22)20(23-15-24-21)25-16-8-6-4-5-7-9-16/h10-13,15-16H,2-9,14,22H2,1H3,(H2,23,24,25,26)
InChIKeyXZUPKAUCYXXDJP-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.12
Rot. Bonds8

About 6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine

6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine (PubChem CID 19143097) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine
PubChem CID19143097
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine
SMILESCCCCOc1ccc(Nc2ncnc(NC3CCCCCC3)c2N)cc1
InChIInChI=1S/C21H31N5O/c1-2-3-14-27-18-12-10-17(11-13-18)26-21-19(22)20(23-15-24-21)25-16-8-6-4-5-7-9-16/h10-13,15-16H,2-9,14,22H2,1H3,(H2,23,24,25,26)
InChIKeyXZUPKAUCYXXDJP-UHFFFAOYSA-N
XLogP5.12
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-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-cyclopentyl-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149265
4-N-cycloheptyl-6-N-(4-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149168
6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine
CID 19137826
4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135400
N-[4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19153335
4-N-cyclopentyl-6-N-phenylpyrimidine-4,5,6-triamine
CID 19147747
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19154101
6-N-cycloheptyl-4-N-cyclopentylpyrimidine-4,5,6-triamine
CID 19153951
4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 19143072

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine (CID 19143097) is 6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine is CCCCOc1ccc(Nc2ncnc(NC3CCCCCC3)c2N)cc1.
What is the InChIKey of 6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine?
The InChIKey is XZUPKAUCYXXDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-2-3-14-27-18-12-10-17(11-13-18)26-21-19(22)20(23-15-24-21)25-16-8-6-4-5-7-9-16/h10-13,15-16H,2-9,14,22H2,1H3,(H2,23,24,25,26).
What are the key properties of 6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine?
6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine has a molecular weight of 369.51 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 19143097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).