2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid

C16H17FN2O3 — CID 58788286

IUPAC2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid
SMILESCCc1cn(CC(=O)O)c(CCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C16H17FN2O3/c1-2-12-9-19(10-15(20)21)14(18-16(12)22)8-5-11-3-6-13(17)7-4-11/h3-4,6-7,9H,2,5,8,10H2,1H3,(H,20,21)
InChIKeyNSHJJZDVEWXKMG-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.81
Rot. Bonds6

About 2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid

2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid (PubChem CID 58788286) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid
PubChem CID58788286
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid
SMILESCCc1cn(CC(=O)O)c(CCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C16H17FN2O3/c1-2-12-9-19(10-15(20)21)14(18-16(12)22)8-5-11-3-6-13(17)7-4-11/h3-4,6-7,9H,2,5,8,10H2,1H3,(H,20,21)
InChIKeyNSHJJZDVEWXKMG-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid (CID 58788286) is 2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid is CCc1cn(CC(=O)O)c(CCc2ccc(F)cc2)nc1=O.
What is the InChIKey of 2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid?
The InChIKey is NSHJJZDVEWXKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-2-12-9-19(10-15(20)21)14(18-16(12)22)8-5-11-3-6-13(17)7-4-11/h3-4,6-7,9H,2,5,8,10H2,1H3,(H,20,21).
What are the key properties of 2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid?
2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid has a molecular weight of 304.32 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 58788286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).