(4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate

C11H9N2O3- — CID 2426874

IUPAC(4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate
SMILESO=C1NC(C(=O)[O-])=C[C@@H](c2ccccc2)N1
InChIInChI=1S/C11H10N2O3/c14-10(15)9-6-8(12-11(16)13-9)7-4-2-1-3-5-7/h1-6,8H,(H,14,15)(H2,12,13,16)/p-1/t8-/m0/s1
InChIKeyJAGRUSXXRNCWLX-QMMMGPOBSA-M
MW217.20 g/mol
LogP-0.33
Rot. Bonds2

About (4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate

(4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate (PubChem CID 2426874) has the molecular formula C11H9N2O3- and a molecular weight of 217.20 g/mol. Its IUPAC name is (4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate
PubChem CID2426874
Molecular FormulaC11H9N2O3-
Molecular Weight217.20 g/mol
Exact Mass217.06
IUPAC Name(4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate
SMILESO=C1NC(C(=O)[O-])=C[C@@H](c2ccccc2)N1
InChIInChI=1S/C11H10N2O3/c14-10(15)9-6-8(12-11(16)13-9)7-4-2-1-3-5-7/h1-6,8H,(H,14,15)(H2,12,13,16)/p-1/t8-/m0/s1
InChIKeyJAGRUSXXRNCWLX-QMMMGPOBSA-M
XLogP-0.33
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid
CID 2763318
(4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 7720716
(4-bromophenyl)methyl 2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 5461639
4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 45066445
6-(4-chlorobenzoyl)-4-(3,5-dimethylphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 10735953
5-phenyl-(411C)1,3-diazolidine-2,4-dione
CID 90678716
6-[2-(4-methoxyphenyl)ethenyl]-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 171573707
(2R,5S)-6-oxo-2,4-diphenyl-2,5-dihydro-1H-pyridine-5-carboxamide
CID 95989422
(4R)-5-acetyl-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7379197
4-hydroxy-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid
CID 138593203
(2R)-2-phenylcyclobutane-1,1-dicarboxylate
CID 7203604
(4R)-5-benzoyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 701290

Frequently Asked Questions

What is the IUPAC name of (4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The IUPAC name of (4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate (CID 2426874) is (4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for (4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The canonical SMILES for (4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate is O=C1NC(C(=O)[O-])=C[C@@H](c2ccccc2)N1.
What is the InChIKey of (4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The InChIKey is JAGRUSXXRNCWLX-QMMMGPOBSA-M. The full InChI is InChI=1S/C11H10N2O3/c14-10(15)9-6-8(12-11(16)13-9)7-4-2-1-3-5-7/h1-6,8H,(H,14,15)(H2,12,13,16)/p-1/t8-/m0/s1.
What are the key properties of (4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate?
(4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate has a molecular weight of 217.20 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 2426874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).