2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid

C17H16F2N2O3 — CID 58788326

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CCC2
InChIInChI=1S/C17H16F2N2O3/c18-12-5-1-3-10(16(12)19)7-8-14-20-17(24)11-4-2-6-13(11)21(14)9-15(22)23/h1,3,5H,2,4,6-9H2,(H,22,23)
InChIKeyWQIDPBFEMNGSJG-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.88
Rot. Bonds5

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (PubChem CID 58788326) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
PubChem CID58788326
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CCC2
InChIInChI=1S/C17H16F2N2O3/c18-12-5-1-3-10(16(12)19)7-8-14-20-17(24)11-4-2-6-13(11)21(14)9-15(22)23/h1,3,5H,2,4,6-9H2,(H,22,23)
InChIKeyWQIDPBFEMNGSJG-UHFFFAOYSA-N
XLogP1.88
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid with MolForge

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Related Compounds

Methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)acetate
CID 751754
2-(2-((4-fluorobenzyl)thio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)acetic acid
CID 9880779
2-[2-[2-(2,3-Difluorophenyl)ethyl]-4-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]acetic acid
CID 11175595
2-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 18768358
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 18768395
2-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 18768440
2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 18768443
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-phenyl-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 58101143
2-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one
CID 58136293
2-[5-Ethyl-2-[3-(4-fluorophenyl)propyl]-4-oxopyrimidin-1-yl]acetic acid
CID 58733229
2-[2-[2-(4-Fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid
CID 58788211
2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 58788220

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (CID 58788326) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is O=C(O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CCC2.
What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The InChIKey is WQIDPBFEMNGSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c18-12-5-1-3-10(16(12)19)7-8-14-20-17(24)11-4-2-6-13(11)21(14)9-15(22)23/h1,3,5H,2,4,6-9H2,(H,22,23).
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid has a molecular weight of 334.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 58788326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).