2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid

C16H17FN2O3 — CID 58788324

IUPAC2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid
SMILESCc1cn(CC(=O)O)c(CCCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C16H17FN2O3/c1-11-9-19(10-15(20)21)14(18-16(11)22)4-2-3-12-5-7-13(17)8-6-12/h5-9H,2-4,10H2,1H3,(H,20,21)
InChIKeyIQIJRKZLMUPQAP-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.95
Rot. Bonds6

About 2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid

2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid (PubChem CID 58788324) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid
PubChem CID58788324
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid
SMILESCc1cn(CC(=O)O)c(CCCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C16H17FN2O3/c1-11-9-19(10-15(20)21)14(18-16(11)22)4-2-3-12-5-7-13(17)8-6-12/h5-9H,2-4,10H2,1H3,(H,20,21)
InChIKeyIQIJRKZLMUPQAP-UHFFFAOYSA-N
XLogP1.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-Oxo-2-(4-fluorophenyl)1,6-dihydro-1-pyrimidinyl]acetic acid
CID 10538481
2-[(4-Fluorophenyl)methyl]-3-methyl-5-propan-2-ylpyrimidin-4-one
CID 58170202
3-Ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one
CID 58170203
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
1,5-Diethyl-2-[2-(4-fluorophenyl)ethyl]pyrimidin-4-one
CID 58788214
2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 58788220
2-[2-[2-(4-Fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid
CID 58788253
2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 58788261
2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 58788267
2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 58788271
2-(5-ethyl-2-(2-(4-fluorophenyl)ethyl)-4-oxo-4H-pyrimidin-1-yl)acetic acid
CID 58788286

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid (CID 58788324) is 2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid is Cc1cn(CC(=O)O)c(CCCc2ccc(F)cc2)nc1=O.
What is the InChIKey of 2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid?
The InChIKey is IQIJRKZLMUPQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-11-9-19(10-15(20)21)14(18-16(11)22)4-2-3-12-5-7-13(17)8-6-12/h5-9H,2-4,10H2,1H3,(H,20,21).
What are the key properties of 2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid?
2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid has a molecular weight of 304.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 58788324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).