4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine

C22H27N5O — CID 22544296

IUPAC4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCOc1ccc(Nc2ncnc(Nc3ccc(CC)cc3)c2N)cc1
InChIInChI=1S/C22H27N5O/c1-3-5-14-28-19-12-10-18(11-13-19)27-22-20(23)21(24-15-25-22)26-17-8-6-16(4-2)7-9-17/h6-13,15H,3-5,14,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyDQTHJTPCJMMTOK-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.29
Rot. Bonds9

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

4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine (PubChem CID 22544296) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
PubChem CID22544296
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCOc1ccc(Nc2ncnc(Nc3ccc(CC)cc3)c2N)cc1
InChIInChI=1S/C22H27N5O/c1-3-5-14-28-19-12-10-18(11-13-19)27-22-20(23)21(24-15-25-22)26-17-8-6-16(4-2)7-9-17/h6-13,15H,3-5,14,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyDQTHJTPCJMMTOK-UHFFFAOYSA-N
XLogP5.29
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.29
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-ethylphenyl)-6-N-(4-methylphenyl)pyrimidine-4,5,6-triamine
CID 22544339
4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 19143072
4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
CID 19143062
6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 22540135
6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine
CID 19143097
6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19142974
6-N-(4-butoxyphenyl)-4-N-(2,5-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22547012
6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine
CID 19137826
1-(4-butoxyphenyl)-2-(4-ethylphenyl)hydrazine
CID 177145678
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22545988
4-N-(3,4-dimethylphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544240

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine (CID 22544296) is 4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine is CCCCOc1ccc(Nc2ncnc(Nc3ccc(CC)cc3)c2N)cc1.
What is the InChIKey of 4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is DQTHJTPCJMMTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-3-5-14-28-19-12-10-18(11-13-19)27-22-20(23)21(24-15-25-22)26-17-8-6-16(4-2)7-9-17/h6-13,15H,3-5,14,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine?
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 377.49 g/mol, XLogP of 5.29, 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-(4-ethylphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22544296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).