4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol

C22H24N4O — CID 143258450

IUPAC4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol
SMILES[H]/N=C(\CCC)c1nc(-c2ccccc2)nc(-c2ccc(O)c(C)c2)c1NC
InChIInChI=1S/C22H24N4O/c1-4-8-17(23)20-21(24-3)19(16-11-12-18(27)14(2)13-16)25-22(26-20)15-9-6-5-7-10-15/h5-7,9-13,23-24,27H,4,8H2,1-3H3/b23-17+
InChIKeyPEPHIRITBUKUJI-HAVVHWLPSA-N
MW360.46 g/mol
LogP5.03
Rot. Bonds6

About 4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol

4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol (PubChem CID 143258450) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol
PubChem CID143258450
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol
SMILES[H]/N=C(\CCC)c1nc(-c2ccccc2)nc(-c2ccc(O)c(C)c2)c1NC
InChIInChI=1S/C22H24N4O/c1-4-8-17(23)20-21(24-3)19(16-11-12-18(27)14(2)13-16)25-22(26-20)15-9-6-5-7-10-15/h5-7,9-13,23-24,27H,4,8H2,1-3H3/b23-17+
InChIKeyPEPHIRITBUKUJI-HAVVHWLPSA-N
XLogP5.03
TPSA81.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol
CID 143258566
4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol
CID 143258541
4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol
CID 143258608
5-(methylamino)-2,6-diphenylpyrimidine-4-carboxylic acid
CID 70132617
2-methyl-4-(4-phenylphenyl)phenol
CID 83131251
diphenylmethanamine;5-(methylamino)-2,6-diphenylpyrimidine-4-carboxylic acid
CID 70132616
4-anthracen-9-yl-2-methylphenol
CID 156873853
4-(3,6-diphenyl-9H-fluoren-1-yl)-2-methylphenol
CID 139370656
4-(4-hydroxy-3-phenylphenyl)-2-methylphenol
CID 139534984
2-(3,4-dimethylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 123624299
2-methyl-4-(4-methylnaphthalen-1-yl)phenol
CID 53405300
4-methyl-2,6-diphenylpyrimidin-5-ol
CID 135012179

Frequently Asked Questions

What is the IUPAC name of 4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol?
The IUPAC name of 4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol (CID 143258450) is 4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol.
What is the SMILES notation for 4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol?
The canonical SMILES for 4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol is [H]/N=C(\CCC)c1nc(-c2ccccc2)nc(-c2ccc(O)c(C)c2)c1NC.
What is the InChIKey of 4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol?
The InChIKey is PEPHIRITBUKUJI-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H24N4O/c1-4-8-17(23)20-21(24-3)19(16-11-12-18(27)14(2)13-16)25-22(26-20)15-9-6-5-7-10-15/h5-7,9-13,23-24,27H,4,8H2,1-3H3/b23-17+.
What are the key properties of 4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol?
4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol has a molecular weight of 360.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]-2-methylphenol is sourced from PubChem (CID 143258450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).