ethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C12H12N2O3S — CID 17499418

IUPACethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(-c2ccco2)nc1=S
InChIInChI=1S/C12H12N2O3S/c1-3-16-12(15)9-7(2)13-10(14-11(9)18)8-5-4-6-17-8/h4-6H,3H2,1-2H3,(H,13,14,18)
InChIKeyFMHLPYYRVPSAPM-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.88
Rot. Bonds3

About ethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

ethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 17499418) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID17499418
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Nameethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(-c2ccco2)nc1=S
InChIInChI=1S/C12H12N2O3S/c1-3-16-12(15)9-7(2)13-10(14-11(9)18)8-5-4-6-17-8/h4-6H,3H2,1-2H3,(H,13,14,18)
InChIKeyFMHLPYYRVPSAPM-UHFFFAOYSA-N
XLogP2.88
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 17499418) is ethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(C)[nH]c(-c2ccco2)nc1=S.
What is the InChIKey of ethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is FMHLPYYRVPSAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-3-16-12(15)9-7(2)13-10(14-11(9)18)8-5-4-6-17-8/h4-6H,3H2,1-2H3,(H,13,14,18).
What are the key properties of ethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
ethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 17499418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).