2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one

C23H24N2O5 — CID 147290579

IUPAC2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one
SMILESCOc1cc(C(C)CC(=O)c2cc(=O)[nH]c(-c3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C23H24N2O5/c1-14(16-11-19(28-2)22(30-4)20(12-16)29-3)10-18(26)17-13-21(27)25-23(24-17)15-8-6-5-7-9-15/h5-9,11-14H,10H2,1-4H3,(H,24,25,27)
InChIKeyCUCMJUZSTZBBFQ-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.84
Rot. Bonds8

About 2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one

2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one (PubChem CID 147290579) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one
PubChem CID147290579
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one
SMILESCOc1cc(C(C)CC(=O)c2cc(=O)[nH]c(-c3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C23H24N2O5/c1-14(16-11-19(28-2)22(30-4)20(12-16)29-3)10-18(26)17-13-21(27)25-23(24-17)15-8-6-5-7-9-15/h5-9,11-14H,10H2,1-4H3,(H,24,25,27)
InChIKeyCUCMJUZSTZBBFQ-UHFFFAOYSA-N
XLogP3.84
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate
CID 147304198
4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
CID 159008672
4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
CID 161350544
N-[(1R)-1-naphthalen-1-ylethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982863
N-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982732
N-[(1R)-1-(4-hydroxyphenyl)-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982554
4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one
CID 161049158
3-(3,4-dimethoxy-5-pyridin-3-ylphenyl)butanoic acid
CID 110447340
N-[1-(3-chlorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982731
6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 146540778
2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
CID 152790739
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one (CID 147290579) is 2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one is COc1cc(C(C)CC(=O)c2cc(=O)[nH]c(-c3ccccc3)n2)cc(OC)c1OC.
What is the InChIKey of 2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one?
The InChIKey is CUCMJUZSTZBBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(16-11-19(28-2)22(30-4)20(12-16)29-3)10-18(26)17-13-21(27)25-23(24-17)15-8-6-5-7-9-15/h5-9,11-14H,10H2,1-4H3,(H,24,25,27).
What are the key properties of 2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one?
2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one has a molecular weight of 408.45 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 147290579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).