ethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C14H14N2O2S — CID 13016357

IUPACethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C14H14N2O2S/c1-3-18-14(17)11-9(2)15-12(16-13(11)19)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,15,16,19)
InChIKeyBHQSXDFHINQFMM-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.29
Rot. Bonds3

About ethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 13016357) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is ethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID13016357
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Nameethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C14H14N2O2S/c1-3-18-14(17)11-9(2)15-12(16-13(11)19)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,15,16,19)
InChIKeyBHQSXDFHINQFMM-UHFFFAOYSA-N
XLogP3.29
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 13016357) is ethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(C)[nH]c(-c2ccccc2)nc1=S.
What is the InChIKey of ethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is BHQSXDFHINQFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-3-18-14(17)11-9(2)15-12(16-13(11)19)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,15,16,19).
What are the key properties of ethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 274.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 13016357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).