6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine

C22H27N5O — CID 19142974

IUPAC6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCOc1ccc(Nc2ncnc(Nc3ccc(C)cc3C)c2N)cc1
InChIInChI=1S/C22H27N5O/c1-4-5-12-28-18-9-7-17(8-10-18)26-21-20(23)22(25-14-24-21)27-19-11-6-15(2)13-16(19)3/h6-11,13-14H,4-5,12,23H2,1-3H3,(H2,24,25,26,27)
InChIKeySGJJDQJFOGCBLL-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.34
Rot. Bonds8

About 6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine

6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19142974) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine
PubChem CID19142974
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCOc1ccc(Nc2ncnc(Nc3ccc(C)cc3C)c2N)cc1
InChIInChI=1S/C22H27N5O/c1-4-5-12-28-18-9-7-17(8-10-18)26-21-20(23)22(25-14-24-21)27-19-11-6-15(2)13-16(19)3/h6-11,13-14H,4-5,12,23H2,1-3H3,(H2,24,25,26,27)
InChIKeySGJJDQJFOGCBLL-UHFFFAOYSA-N
XLogP5.34
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.34
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

6-N-(4-butoxyphenyl)-4-N-(2,5-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22547012
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135400
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22545988
4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 19143073
4-N-(2,4-dimethylphenyl)-6-hydrazinylpyrimidine-4,5-diamine
CID 19143332
6-N-(2,4-dimethylphenyl)-4-N-(2,5-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22547014
6-(3,5-dimethylphenoxy)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5-diamine
CID 22540722
4-N-(2,5-dimethylphenyl)-6-N-(4-methylphenyl)pyrimidine-4,5,6-triamine
CID 22547055
6-N-(2,4-dimethylphenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136733
4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
CID 19143062
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-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine (CID 19142974) is 6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine is CCCCOc1ccc(Nc2ncnc(Nc3ccc(C)cc3C)c2N)cc1.
What is the InChIKey of 6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is SGJJDQJFOGCBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-4-5-12-28-18-9-7-17(8-10-18)26-21-20(23)22(25-14-24-21)27-19-11-6-15(2)13-16(19)3/h6-11,13-14H,4-5,12,23H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine?
6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 377.49 g/mol, XLogP of 5.34, 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-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19142974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).