ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate

C13H12FN3O2 — CID 114244924

IUPACethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cn2)ncc1C
InChIInChI=1S/C13H12FN3O2/c1-3-19-13(18)11-8(2)6-16-12(17-11)10-5-4-9(14)7-15-10/h4-7H,3H2,1-2H3
InChIKeyKLXAVSDHCDBQAR-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.16
Rot. Bonds3

About ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate

ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate (PubChem CID 114244924) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate
PubChem CID114244924
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Nameethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cn2)ncc1C
InChIInChI=1S/C13H12FN3O2/c1-3-19-13(18)11-8(2)6-16-12(17-11)10-5-4-9(14)7-15-10/h4-7H,3H2,1-2H3
InChIKeyKLXAVSDHCDBQAR-UHFFFAOYSA-N
XLogP2.16
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-hydroxyphenyl)-5-methylpyrimidine-4-carboxylate
CID 136932103
ethyl 5-fluoropyridine-2-carboxylate
CID 10986675
ethyl 2-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79719784
ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate
CID 167884840
ethyl 5-methyl-2-(2-methylsulfanylethyl)pyrimidine-4-carboxylate
CID 165445033
ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate
CID 102972749
ethyl 5-methyl-2-(phenylmethoxymethyl)pyrimidine-4-carboxylate
CID 165444834
4-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-2-carboxylic acid
CID 156842816
ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate
CID 104571398
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 2-amino-5-fluoropyrimidine-4-carboxylate
CID 130019307
ethyl 5-fluoro-2-(4-fluorophenyl)pyridine-4-carboxylate
CID 156896155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate (CID 114244924) is ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2ccc(F)cn2)ncc1C.
What is the InChIKey of ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate?
The InChIKey is KLXAVSDHCDBQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-3-19-13(18)11-8(2)6-16-12(17-11)10-5-4-9(14)7-15-10/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate?
ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate has a molecular weight of 261.26 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 114244924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).