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

C9H10FN3O2S — CID 126540326

IUPAC1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCSc1ncc2c(n1)N(CCF)C(=O)OC2
InChIInChI=1S/C9H10FN3O2S/c1-16-8-11-4-6-5-15-9(14)13(3-2-10)7(6)12-8/h4H,2-3,5H2,1H3
InChIKeyIEYWYPNEONJCFJ-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.62
Rot. Bonds3

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

1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 126540326) has the molecular formula C9H10FN3O2S and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID126540326
Molecular FormulaC9H10FN3O2S
Molecular Weight243.26 g/mol
Exact Mass243.05
IUPAC Name1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCSc1ncc2c(n1)N(CCF)C(=O)OC2
InChIInChI=1S/C9H10FN3O2S/c1-16-8-11-4-6-5-15-9(14)13(3-2-10)7(6)12-8/h4H,2-3,5H2,1H3
InChIKeyIEYWYPNEONJCFJ-UHFFFAOYSA-N
XLogP1.62
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2-difluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540075
1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 168786808
1-(2-fluoroethyl)-7-methylsulfonyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540547
1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine
CID 142897456
1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 154506718
3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 22125161
[4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol
CID 28905055
2-(8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazolin-1-yl)ethanamine
CID 141335513
2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 142733070
1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 137491335
6-methyl-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 67821056
ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 5072145

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 126540326) is 1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CSc1ncc2c(n1)N(CCF)C(=O)OC2.
What is the InChIKey of 1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is IEYWYPNEONJCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O2S/c1-16-8-11-4-6-5-15-9(14)13(3-2-10)7(6)12-8/h4H,2-3,5H2,1H3.
What are the key properties of 1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 243.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 126540326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).