2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid

C16H17FN2O3 — CID 58788211

IUPAC2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid
SMILESCc1c(C)n(CC(=O)O)c(CCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C16H17FN2O3/c1-10-11(2)19(9-15(20)21)14(18-16(10)22)8-5-12-3-6-13(17)7-4-12/h3-4,6-7H,5,8-9H2,1-2H3,(H,20,21)
InChIKeyMSMCFBPKGQUYJY-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.87
Rot. Bonds5

About 2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid

2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid (PubChem CID 58788211) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid
PubChem CID58788211
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid
SMILESCc1c(C)n(CC(=O)O)c(CCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C16H17FN2O3/c1-10-11(2)19(9-15(20)21)14(18-16(10)22)8-5-12-3-6-13(17)7-4-12/h3-4,6-7H,5,8-9H2,1-2H3,(H,20,21)
InChIKeyMSMCFBPKGQUYJY-UHFFFAOYSA-N
XLogP1.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid (CID 58788211) is 2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid is Cc1c(C)n(CC(=O)O)c(CCc2ccc(F)cc2)nc1=O.
What is the InChIKey of 2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid?
The InChIKey is MSMCFBPKGQUYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-10-11(2)19(9-15(20)21)14(18-16(10)22)8-5-12-3-6-13(17)7-4-12/h3-4,6-7H,5,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid?
2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid has a molecular weight of 304.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 58788211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).