dimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate

C9H10N2O4S — CID 11172541

IUPACdimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate
SMILESCOC(=O)c1cnc(SC)nc1C(=O)OC
InChIInChI=1S/C9H10N2O4S/c1-14-7(12)5-4-10-9(16-3)11-6(5)8(13)15-2/h4H,1-3H3
InChIKeyRNPZWHNWKHSOFI-UHFFFAOYSA-N
MW242.26 g/mol
LogP0.77
Rot. Bonds3

About dimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate

dimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate (PubChem CID 11172541) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is dimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate
PubChem CID11172541
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Namedimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate
SMILESCOC(=O)c1cnc(SC)nc1C(=O)OC
InChIInChI=1S/C9H10N2O4S/c1-14-7(12)5-4-10-9(16-3)11-6(5)8(13)15-2/h4H,1-3H3
InChIKeyRNPZWHNWKHSOFI-UHFFFAOYSA-N
XLogP0.77
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate (CID 11172541) is dimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate is COC(=O)c1cnc(SC)nc1C(=O)OC.
What is the InChIKey of dimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate?
The InChIKey is RNPZWHNWKHSOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S/c1-14-7(12)5-4-10-9(16-3)11-6(5)8(13)15-2/h4H,1-3H3.
What are the key properties of dimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate?
dimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate has a molecular weight of 242.26 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylsulfanylpyrimidine-4,5-dicarboxylate is sourced from PubChem (CID 11172541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).