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

C17H17FN2O3 — CID 58788271

IUPAC2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(CCc2cccc(F)c2)nc(=O)c2c1CCC2
InChIInChI=1S/C17H17FN2O3/c18-12-4-1-3-11(9-12)7-8-15-19-17(23)13-5-2-6-14(13)20(15)10-16(21)22/h1,3-4,9H,2,5-8,10H2,(H,21,22)
InChIKeyZCBUOIGHZPSIEC-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.74
Rot. Bonds5

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

2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (PubChem CID 58788271) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
PubChem CID58788271
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(CCc2cccc(F)c2)nc(=O)c2c1CCC2
InChIInChI=1S/C17H17FN2O3/c18-12-4-1-3-11(9-12)7-8-15-19-17(23)13-5-2-6-14(13)20(15)10-16(21)22/h1,3-4,9H,2,5-8,10H2,(H,21,22)
InChIKeyZCBUOIGHZPSIEC-UHFFFAOYSA-N
XLogP1.74
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,6-Dimethyl-4-oxo-5-phenylpyrimidin-1-yl)hexanoic acid
CID 1729841
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
(6Z)-6-[(4-fluorophenyl)methylidene]-2-oxo-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid
CID 20280238
6-[(4-Fluorophenyl)methylidene]-2-oxo-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid
CID 53642274
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-phenyl-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 58101143
2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid
CID 58476788

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (CID 58788271) is 2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is O=C(O)Cn1c(CCc2cccc(F)c2)nc(=O)c2c1CCC2.
What is the InChIKey of 2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The InChIKey is ZCBUOIGHZPSIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c18-12-4-1-3-11(9-12)7-8-15-19-17(23)13-5-2-6-14(13)20(15)10-16(21)22/h1,3-4,9H,2,5-8,10H2,(H,21,22).
What are the key properties of 2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid has a molecular weight of 316.33 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 58788271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).