methyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate

C13H9FN2O3 — CID 97178575

IUPACmethyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2F)ncn1
InChIInChI=1S/C13H9FN2O3/c1-19-13(18)11-6-10(15-7-16-11)12(17)8-4-2-3-5-9(8)14/h2-7H,1H3
InChIKeyXKCPQGJEPVBEOF-UHFFFAOYSA-N
MW260.22 g/mol
LogP1.63
Rot. Bonds3

About methyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate

methyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate (PubChem CID 97178575) has the molecular formula C13H9FN2O3 and a molecular weight of 260.22 g/mol. Its IUPAC name is methyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate
PubChem CID97178575
Molecular FormulaC13H9FN2O3
Molecular Weight260.22 g/mol
Exact Mass260.06
IUPAC Namemethyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2F)ncn1
InChIInChI=1S/C13H9FN2O3/c1-19-13(18)11-6-10(15-7-16-11)12(17)8-4-2-3-5-9(8)14/h2-7H,1H3
InChIKeyXKCPQGJEPVBEOF-UHFFFAOYSA-N
XLogP1.63
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(1H-indole-3-carbonyl)pyrimidine-4-carboxylate
CID 148584588
methyl 4-(2-fluorobenzoyl)-1H-pyrrole-2-carboxylate
CID 118959001
methyl 6-(2-methylphenyl)pyrimidine-4-carboxylate
CID 122239270
[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183
disodium;methyl 4-fluoropyridine-2-carboxylate;dichloride
CID 172849137
methyl 4-(2,3-difluorophenyl)pyridine-2-carboxylate
CID 134638044
dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 2462733
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
ethane;methyl isoquinoline-3-carboxylate
CID 123724655
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
(2-fluorophenyl)-(2,4,5-trifluorophenyl)methanone
CID 103301189
2-fluoro-N-methylbenzamide;hydrate
CID 141303255

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate (CID 97178575) is methyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate is COC(=O)c1cc(C(=O)c2ccccc2F)ncn1.
What is the InChIKey of methyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate?
The InChIKey is XKCPQGJEPVBEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O3/c1-19-13(18)11-6-10(15-7-16-11)12(17)8-4-2-3-5-9(8)14/h2-7H,1H3.
What are the key properties of methyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate?
methyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate has a molecular weight of 260.22 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-fluorobenzoyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 97178575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).