4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one

C28H28N2O — CID 135484630

IUPAC4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one
SMILESCC(C)Cc1ccc(C(Cc2ccccc2)c2cc(=O)[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C28H28N2O/c1-20(2)17-22-13-15-23(16-14-22)25(18-21-9-5-3-6-10-21)26-19-27(31)30-28(29-26)24-11-7-4-8-12-24/h3-16,19-20,25H,17-18H2,1-2H3,(H,29,30,31)
InChIKeyXUKZAJDYBVHXKI-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.01
Rot. Bonds7

About 4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one

4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one (PubChem CID 135484630) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one
PubChem CID135484630
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one
SMILESCC(C)Cc1ccc(C(Cc2ccccc2)c2cc(=O)[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C28H28N2O/c1-20(2)17-22-13-15-23(16-14-22)25(18-21-9-5-3-6-10-21)26-19-27(31)30-28(29-26)24-11-7-4-8-12-24/h3-16,19-20,25H,17-18H2,1-2H3,(H,29,30,31)
InChIKeyXUKZAJDYBVHXKI-UHFFFAOYSA-N
XLogP6.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 137012797
2,4-diphenyl-1H-pyrimidin-6-one
CID 135475560
N-[2-methyl-1-(6-oxo-2-pyridin-4-yl-1H-pyrimidin-4-yl)propyl]-3-phenylpropanamide
CID 136858596
ethane;2-methylpropylbenzene
CID 162200929
1-fluoro-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 145233135
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
N-[1-(4-fluorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982729
N-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982732
2-phenyl-6-propan-2-yl-3H-quinazolin-4-one
CID 176911970
N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982966
1-phenyl-4-[1-(4-phenylphenyl)propan-2-yl]benzene
CID 142290495
2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one
CID 147290579

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one (CID 135484630) is 4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one is CC(C)Cc1ccc(C(Cc2ccccc2)c2cc(=O)[nH]c(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is XUKZAJDYBVHXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O/c1-20(2)17-22-13-15-23(16-14-22)25(18-21-9-5-3-6-10-21)26-19-27(31)30-28(29-26)24-11-7-4-8-12-24/h3-16,19-20,25H,17-18H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one?
4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 408.55 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135484630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).