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

C17H25N5O — CID 19135400

IUPAC4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
SMILESCCCCOc1ccc(Nc2ncnc(NCCC)c2N)cc1
InChIInChI=1S/C17H25N5O/c1-3-5-11-23-14-8-6-13(7-9-14)22-17-15(18)16(19-10-4-2)20-12-21-17/h6-9,12H,3-5,10-11,18H2,1-2H3,(H2,19,20,21,22)
InChIKeyJYLKQRBBASTPSH-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.80
Rot. Bonds9

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

4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine (PubChem CID 19135400) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
PubChem CID19135400
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
SMILESCCCCOc1ccc(Nc2ncnc(NCCC)c2N)cc1
InChIInChI=1S/C17H25N5O/c1-3-5-11-23-14-8-6-13(7-9-14)22-17-15(18)16(19-10-4-2)20-12-21-17/h6-9,12H,3-5,10-11,18H2,1-2H3,(H2,19,20,21,22)
InChIKeyJYLKQRBBASTPSH-UHFFFAOYSA-N
XLogP3.80
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 19143072
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
4-N-(4-butoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 19143093
6-N-(4-butoxyphenyl)-4-N-(2,5-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22547012
4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
CID 19143062
6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine
CID 19143097
6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974
6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19142974
4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142409
4-[[5-amino-6-(propylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19135535
6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine
CID 19137826
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine (CID 19135400) is 4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine is CCCCOc1ccc(Nc2ncnc(NCCC)c2N)cc1.
What is the InChIKey of 4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine?
The InChIKey is JYLKQRBBASTPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-3-5-11-23-14-8-6-13(7-9-14)22-17-15(18)16(19-10-4-2)20-12-21-17/h6-9,12H,3-5,10-11,18H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine?
4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine has a molecular weight of 315.42 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 19135400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).