2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one

C13H10N4OS — CID 135884447

IUPAC2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one
SMILESCSc1nc(-c2ccc3nccnc3c2)cc(=O)[nH]1
InChIInChI=1S/C13H10N4OS/c1-19-13-16-10(7-12(18)17-13)8-2-3-9-11(6-8)15-5-4-14-9/h2-7H,1H3,(H,16,17,18)
InChIKeyAWCDNQYCFFTTFG-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.10
Rot. Bonds2

About 2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one

2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one (PubChem CID 135884447) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one
PubChem CID135884447
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one
SMILESCSc1nc(-c2ccc3nccnc3c2)cc(=O)[nH]1
InChIInChI=1S/C13H10N4OS/c1-19-13-16-10(7-12(18)17-13)8-2-3-9-11(6-8)15-5-4-14-9/h2-7H,1H3,(H,16,17,18)
InChIKeyAWCDNQYCFFTTFG-UHFFFAOYSA-N
XLogP2.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one (CID 135884447) is 2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one is CSc1nc(-c2ccc3nccnc3c2)cc(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one?
The InChIKey is AWCDNQYCFFTTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS/c1-19-13-16-10(7-12(18)17-13)8-2-3-9-11(6-8)15-5-4-14-9/h2-7H,1H3,(H,16,17,18).
What are the key properties of 2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one?
2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one has a molecular weight of 270.32 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135884447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).