6-methyl-3-(thietan-3-yl)pyrimidin-4-one

C8H10N2OS — CID 83876136

IUPAC6-methyl-3-(thietan-3-yl)pyrimidin-4-one
SMILESCc1cc(=O)n(C2CSC2)cn1
InChIInChI=1S/C8H10N2OS/c1-6-2-8(11)10(5-9-6)7-3-12-4-7/h2,5,7H,3-4H2,1H3
InChIKeyFDQPADNSBOQJFK-UHFFFAOYSA-N
MW182.25 g/mol
LogP0.84
Rot. Bonds1

About 6-methyl-3-(thietan-3-yl)pyrimidin-4-one

6-methyl-3-(thietan-3-yl)pyrimidin-4-one (PubChem CID 83876136) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 6-methyl-3-(thietan-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-(thietan-3-yl)pyrimidin-4-one
PubChem CID83876136
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name6-methyl-3-(thietan-3-yl)pyrimidin-4-one
SMILESCc1cc(=O)n(C2CSC2)cn1
InChIInChI=1S/C8H10N2OS/c1-6-2-8(11)10(5-9-6)7-3-12-4-7/h2,5,7H,3-4H2,1H3
InChIKeyFDQPADNSBOQJFK-UHFFFAOYSA-N
XLogP0.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,7-Dimethyl-5-oxo-2,3-dihydrothiazolo[3,2-a]pyrimidine
CID 86221258
3-(Thietan-3-yl)pyrimidin-4-one
CID 10419565
6-Methyl-3-(propan-2-yl)-3,4-dihydropyrimidin-4-one
CID 126857526
3-Ethyl-6-methyl-2-methylsulfanylpyrimidin-4-one
CID 140183375
2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
CID 4067051
2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 42739319
2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N,N-dipropylacetamide
CID 42739329
6-Methyl-3-(2-methyl-3-sulfanylpropyl)pyrimidin-4-one
CID 80030799
6-Methyl-3-(2-sulfanylethyl)pyrimidin-4-one
CID 80031465
3-(2,2-Dimethyl-3-sulfanylpropyl)-6-methylpyrimidin-4-one
CID 80031796
6-Methyl-3-(4-sulfanylbut-2-enyl)pyrimidin-4-one
CID 80032018
6-Methyl-3-(3-sulfanylpropyl)pyrimidin-4-one
CID 80032019

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(thietan-3-yl)pyrimidin-4-one?
The IUPAC name of 6-methyl-3-(thietan-3-yl)pyrimidin-4-one (CID 83876136) is 6-methyl-3-(thietan-3-yl)pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-(thietan-3-yl)pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-(thietan-3-yl)pyrimidin-4-one is Cc1cc(=O)n(C2CSC2)cn1.
What is the InChIKey of 6-methyl-3-(thietan-3-yl)pyrimidin-4-one?
The InChIKey is FDQPADNSBOQJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-6-2-8(11)10(5-9-6)7-3-12-4-7/h2,5,7H,3-4H2,1H3.
What are the key properties of 6-methyl-3-(thietan-3-yl)pyrimidin-4-one?
6-methyl-3-(thietan-3-yl)pyrimidin-4-one has a molecular weight of 182.25 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(thietan-3-yl)pyrimidin-4-one is sourced from PubChem (CID 83876136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).