methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate

C13H11FN2O3 — CID 95921249

IUPACmethyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1cncn(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C13H11FN2O3/c1-19-13(18)11-6-15-8-16(12(11)17)7-9-3-2-4-10(14)5-9/h2-6,8H,7H2,1H3
InChIKeyJMSVFMXROKMBKP-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.22
Rot. Bonds3

About methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate

methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate (PubChem CID 95921249) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
PubChem CID95921249
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Namemethyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1cncn(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C13H11FN2O3/c1-19-13(18)11-6-15-8-16(12(11)17)7-9-3-2-4-10(14)5-9/h2-6,8H,7H2,1H3
InChIKeyJMSVFMXROKMBKP-UHFFFAOYSA-N
XLogP1.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
The IUPAC name of methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate (CID 95921249) is methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate is COC(=O)c1cncn(Cc2cccc(F)c2)c1=O.
What is the InChIKey of methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
The InChIKey is JMSVFMXROKMBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-19-13(18)11-6-15-8-16(12(11)17)7-9-3-2-4-10(14)5-9/h2-6,8H,7H2,1H3.
What are the key properties of methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate has a molecular weight of 262.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 95921249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).