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

C11H7F2N2O3- — CID 7720716

IUPAC(4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
SMILESO=C1NC(C(=O)[O-])=C[C@@H](c2ccc(F)cc2F)N1
InChIInChI=1S/C11H8F2N2O3/c12-5-1-2-6(7(13)3-5)8-4-9(10(16)17)15-11(18)14-8/h1-4,8H,(H,16,17)(H2,14,15,18)/p-1/t8-/m0/s1
InChIKeyUIADGIAOZPSFBB-QMMMGPOBSA-M
MW253.18 g/mol
LogP-0.05
Rot. Bonds2

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

(4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate (PubChem CID 7720716) has the molecular formula C11H7F2N2O3- and a molecular weight of 253.18 g/mol. Its IUPAC name is (4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
PubChem CID7720716
Molecular FormulaC11H7F2N2O3-
Molecular Weight253.18 g/mol
Exact Mass253.04
IUPAC Name(4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
SMILESO=C1NC(C(=O)[O-])=C[C@@H](c2ccc(F)cc2F)N1
InChIInChI=1S/C11H8F2N2O3/c12-5-1-2-6(7(13)3-5)8-4-9(10(16)17)15-11(18)14-8/h1-4,8H,(H,16,17)(H2,14,15,18)/p-1/t8-/m0/s1
InChIKeyUIADGIAOZPSFBB-QMMMGPOBSA-M
XLogP-0.05
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 2426874
3-(2,4-difluorophenyl)-2-methyloxiran-2-ol
CID 57033159
2-(2,4-difluorophenyl)imidazolidin-4-one
CID 130678809
(2S)-3-(2,4-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 118295399
2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2429272
(4S)-4-(2,4-difluorophenyl)-1,3-oxazolidin-2-one
CID 130067450
(7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136899097
(4R)-4-(2,4-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187618
(4R)-4-(2,4-difluorophenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7734024
methyl 2-[(4S)-4-(2,4-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9071513
(4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one
CID 950685
methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11846111

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The IUPAC name of (4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate (CID 7720716) is (4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for (4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The canonical SMILES for (4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate is O=C1NC(C(=O)[O-])=C[C@@H](c2ccc(F)cc2F)N1.
What is the InChIKey of (4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The InChIKey is UIADGIAOZPSFBB-QMMMGPOBSA-M. The full InChI is InChI=1S/C11H8F2N2O3/c12-5-1-2-6(7(13)3-5)8-4-9(10(16)17)15-11(18)14-8/h1-4,8H,(H,16,17)(H2,14,15,18)/p-1/t8-/m0/s1.
What are the key properties of (4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate?
(4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate has a molecular weight of 253.18 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 7720716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).