(1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate

C12H12N2O4S — CID 87537907

IUPAC(1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cc(=O)n(Cc2ccccc2)cn1
InChIInChI=1S/C12H12N2O4S/c1-19(16,17)18-11-7-12(15)14(9-13-11)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyNFIDIEARENBAAT-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.63
Rot. Bonds4

About (1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate

(1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate (PubChem CID 87537907) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is (1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate.

Molecular Properties

Compound Name(1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate
PubChem CID87537907
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name(1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cc(=O)n(Cc2ccccc2)cn1
InChIInChI=1S/C12H12N2O4S/c1-19(16,17)18-11-7-12(15)14(9-13-11)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyNFIDIEARENBAAT-UHFFFAOYSA-N
XLogP0.63
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate?
The IUPAC name of (1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate (CID 87537907) is (1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate.
What is the SMILES notation for (1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate?
The canonical SMILES for (1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate is CS(=O)(=O)Oc1cc(=O)n(Cc2ccccc2)cn1.
What is the InChIKey of (1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate?
The InChIKey is NFIDIEARENBAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-19(16,17)18-11-7-12(15)14(9-13-11)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3.
What are the key properties of (1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate?
(1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate has a molecular weight of 280.31 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-6-oxopyrimidin-4-yl) methanesulfonate is sourced from PubChem (CID 87537907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).