1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C9H10FN3O4S — CID 126540547

IUPAC1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCS(=O)(=O)c1ncc2c(n1)N(CCF)C(=O)OC2
InChIInChI=1S/C9H10FN3O4S/c1-18(15,16)8-11-4-6-5-17-9(14)13(3-2-10)7(6)12-8/h4H,2-3,5H2,1H3
InChIKeyIRUJOUCHRGSRFR-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.31
Rot. Bonds3

About 1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 126540547) has the molecular formula C9H10FN3O4S and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID126540547
Molecular FormulaC9H10FN3O4S
Molecular Weight275.26 g/mol
Exact Mass275.04
IUPAC Name1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCS(=O)(=O)c1ncc2c(n1)N(CCF)C(=O)OC2
InChIInChI=1S/C9H10FN3O4S/c1-18(15,16)8-11-4-6-5-17-9(14)13(3-2-10)7(6)12-8/h4H,2-3,5H2,1H3
InChIKeyIRUJOUCHRGSRFR-UHFFFAOYSA-N
XLogP0.31
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 126540547) is 1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CS(=O)(=O)c1ncc2c(n1)N(CCF)C(=O)OC2.
What is the InChIKey of 1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is IRUJOUCHRGSRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O4S/c1-18(15,16)8-11-4-6-5-17-9(14)13(3-2-10)7(6)12-8/h4H,2-3,5H2,1H3.
What are the key properties of 1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 275.26 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 126540547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).