ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate

C12H16N2O2S2 — CID 114244948

IUPACethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C2CSCCS2)ncc1C
InChIInChI=1S/C12H16N2O2S2/c1-3-16-12(15)10-8(2)6-13-11(14-10)9-7-17-4-5-18-9/h6,9H,3-5,7H2,1-2H3
InChIKeyNGLDFQDYRCLZOB-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.48
Rot. Bonds3

About ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate

ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate (PubChem CID 114244948) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate
PubChem CID114244948
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Nameethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C2CSCCS2)ncc1C
InChIInChI=1S/C12H16N2O2S2/c1-3-16-12(15)10-8(2)6-13-11(14-10)9-7-17-4-5-18-9/h6,9H,3-5,7H2,1-2H3
InChIKeyNGLDFQDYRCLZOB-UHFFFAOYSA-N
XLogP2.48
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate (CID 114244948) is ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate is CCOC(=O)c1nc(C2CSCCS2)ncc1C.
What is the InChIKey of ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate?
The InChIKey is NGLDFQDYRCLZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-3-16-12(15)10-8(2)6-13-11(14-10)9-7-17-4-5-18-9/h6,9H,3-5,7H2,1-2H3.
What are the key properties of ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate?
ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate has a molecular weight of 284.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 114244948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).