3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid

C15H13FN2O3 — CID 76987080

IUPAC3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1cnc(=O)n(Cc2ccc(F)c(C=CC(=O)O)c2)c1
InChIInChI=1S/C15H13FN2O3/c1-10-7-17-15(21)18(8-10)9-11-2-4-13(16)12(6-11)3-5-14(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyFRSGZLOTELZZKZ-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.84
Rot. Bonds4

About 3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76987080) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76987080
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1cnc(=O)n(Cc2ccc(F)c(C=CC(=O)O)c2)c1
InChIInChI=1S/C15H13FN2O3/c1-10-7-17-15(21)18(8-10)9-11-2-4-13(16)12(6-11)3-5-14(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyFRSGZLOTELZZKZ-UHFFFAOYSA-N
XLogP1.84
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-fluoro-5-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233075
(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
CID 76987294
1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one
CID 65489922
3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908281
3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77000639
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830
3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
CID 76939955
(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 104603675
(E)-3-[2-fluoro-5-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233124
2-methyl-4-(5-methyl-2-oxopyrimidin-1-yl)but-2-enoic acid
CID 77074597
(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233243

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76987080) is 3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid is Cc1cnc(=O)n(Cc2ccc(F)c(C=CC(=O)O)c2)c1.
What is the InChIKey of 3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is FRSGZLOTELZZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c1-10-7-17-15(21)18(8-10)9-11-2-4-13(16)12(6-11)3-5-14(19)20/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 288.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76987080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).