2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine

C23H28N4O — CID 112937070

IUPAC2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(NCCC(C)C)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H28N4O/c1-17(2)13-14-24-22-15-21(19-7-5-4-6-8-19)26-23(27-22)25-16-18-9-11-20(28-3)12-10-18/h4-12,15,17H,13-14,16H2,1-3H3,(H2,24,25,26,27)
InChIKeyFAFBPVJNGOUOMK-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.22
Rot. Bonds9

About 2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine

2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112937070) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112937070
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(NCCC(C)C)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H28N4O/c1-17(2)13-14-24-22-15-21(19-7-5-4-6-8-19)26-23(27-22)25-16-18-9-11-20(28-3)12-10-18/h4-12,15,17H,13-14,16H2,1-3H3,(H2,24,25,26,27)
InChIKeyFAFBPVJNGOUOMK-UHFFFAOYSA-N
XLogP5.22
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(4-methoxyphenyl)methyl]-6-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932810
4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112933559
2-N-butan-2-yl-4-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112934005
2-N-(3-methylbutyl)-6-phenyl-4-N-propylpyrimidine-2,4-diamine
CID 112932435
2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933268
2-N-benzyl-4-N-(4-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936904
2-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935017
4-N-benzyl-6-methyl-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112915511
2-N-[(4-methylphenyl)methyl]-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932661
4-N-[2-(2-methoxyphenyl)ethyl]-2-N-(2-methylpropyl)-6-phenylpyrimidine-2,4-diamine
CID 112933832
4-N-[2-(4-methoxyphenoxy)ethyl]-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933451
4-N-[2-(3-methoxyphenyl)ethyl]-6-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 112932545

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine (CID 112937070) is 2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine is COc1ccc(CNc2nc(NCCC(C)C)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is FAFBPVJNGOUOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-17(2)13-14-24-22-15-21(19-7-5-4-6-8-19)26-23(27-22)25-16-18-9-11-20(28-3)12-10-18/h4-12,15,17H,13-14,16H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine?
2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 376.50 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112937070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).