ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate

C13H18N2O2S — CID 114244925

IUPACethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCCCS2)ncc1C
InChIInChI=1S/C13H18N2O2S/c1-3-17-13(16)11-9(2)8-14-12(15-11)10-6-4-5-7-18-10/h8,10H,3-7H2,1-2H3
InChIKeyOUOWQBBWUWZUQQ-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.92
Rot. Bonds3

About ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate

ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate (PubChem CID 114244925) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate
PubChem CID114244925
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Nameethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCCCS2)ncc1C
InChIInChI=1S/C13H18N2O2S/c1-3-17-13(16)11-9(2)8-14-12(15-11)10-6-4-5-7-18-10/h8,10H,3-7H2,1-2H3
InChIKeyOUOWQBBWUWZUQQ-UHFFFAOYSA-N
XLogP2.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate (CID 114244925) is ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate is CCOC(=O)c1nc(C2CCCCS2)ncc1C.
What is the InChIKey of ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate?
The InChIKey is OUOWQBBWUWZUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-17-13(16)11-9(2)8-14-12(15-11)10-6-4-5-7-18-10/h8,10H,3-7H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate?
ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate has a molecular weight of 266.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 114244925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).