4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine

C19H29N5O — CID 19143072

IUPAC4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
SMILESCCCCOc1ccc(Nc2ncnc(NCCC(C)C)c2N)cc1
InChIInChI=1S/C19H29N5O/c1-4-5-12-25-16-8-6-15(7-9-16)24-19-17(20)18(22-13-23-19)21-11-10-14(2)3/h6-9,13-14H,4-5,10-12,20H2,1-3H3,(H2,21,22,23,24)
InChIKeyODGBEGXENIIWJM-UHFFFAOYSA-N
MW343.48 g/mol
LogP4.44
Rot. Bonds10

About 4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine

4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine (PubChem CID 19143072) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
PubChem CID19143072
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
SMILESCCCCOc1ccc(Nc2ncnc(NCCC(C)C)c2N)cc1
InChIInChI=1S/C19H29N5O/c1-4-5-12-25-16-8-6-15(7-9-16)24-19-17(20)18(22-13-23-19)21-11-10-14(2)3/h6-9,13-14H,4-5,10-12,20H2,1-3H3,(H2,21,22,23,24)
InChIKeyODGBEGXENIIWJM-UHFFFAOYSA-N
XLogP4.44
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 54.44
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-propylpyrimidine-4,5,6-triamine
CID 19135400
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
4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19153151
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
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-(3-methylbutyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine (CID 19143072) is 4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine is CCCCOc1ccc(Nc2ncnc(NCCC(C)C)c2N)cc1.
What is the InChIKey of 4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
The InChIKey is ODGBEGXENIIWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-4-5-12-25-16-8-6-15(7-9-16)24-19-17(20)18(22-13-23-19)21-11-10-14(2)3/h6-9,13-14H,4-5,10-12,20H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine has a molecular weight of 343.48 g/mol, XLogP of 4.44, 10 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-(3-methylbutyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19143072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).