ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate

C23H22N2O4 — CID 147304198

IUPACethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate
SMILESCCOC(=O)c1ccc([C@@H](C)CC(=O)c2cc(=O)[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H22N2O4/c1-3-29-23(28)18-11-9-16(10-12-18)15(2)13-20(26)19-14-21(27)25-22(24-19)17-7-5-4-6-8-17/h4-12,14-15H,3,13H2,1-2H3,(H,24,25,27)/t15-/m0/s1
InChIKeyCWRLYRYIPJJXCH-HNNXBMFYSA-N
MW390.44 g/mol
LogP3.99
Rot. Bonds7

About ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate

ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate (PubChem CID 147304198) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate
PubChem CID147304198
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Nameethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate
SMILESCCOC(=O)c1ccc([C@@H](C)CC(=O)c2cc(=O)[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H22N2O4/c1-3-29-23(28)18-11-9-16(10-12-18)15(2)13-20(26)19-14-21(27)25-22(24-19)17-7-5-4-6-8-17/h4-12,14-15H,3,13H2,1-2H3,(H,24,25,27)/t15-/m0/s1
InChIKeyCWRLYRYIPJJXCH-HNNXBMFYSA-N
XLogP3.99
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate with MolForge

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Related Compounds

2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one
CID 147290579
ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate
CID 146540751
ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate
CID 137150673
2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
CID 152790739
4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
CID 161350544
N-[1-(4-fluorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982729
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 146540778
N-[(1R)-1-(4-hydroxyphenyl)-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982554
N-[(1R)-1-naphthalen-1-ylethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982863
4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 157443156
ethyl 4-azulen-2-ylbenzoate
CID 122206706

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate?
The IUPAC name of ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate (CID 147304198) is ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate is CCOC(=O)c1ccc([C@@H](C)CC(=O)c2cc(=O)[nH]c(-c3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate?
The InChIKey is CWRLYRYIPJJXCH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-3-29-23(28)18-11-9-16(10-12-18)15(2)13-20(26)19-14-21(27)25-22(24-19)17-7-5-4-6-8-17/h4-12,14-15H,3,13H2,1-2H3,(H,24,25,27)/t15-/m0/s1.
What are the key properties of ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate?
ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate is sourced from PubChem (CID 147304198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).