2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one

C13H15N3O2S — CID 45106200

IUPAC2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)n(CC3CCCO3)ccc2n1
InChIInChI=1S/C13H15N3O2S/c1-19-13-14-7-10-11(15-13)4-5-16(12(10)17)8-9-3-2-6-18-9/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyPCLSEDKVGXSNFR-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.69
Rot. Bonds3

About 2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one

2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 45106200) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one
PubChem CID45106200
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)n(CC3CCCO3)ccc2n1
InChIInChI=1S/C13H15N3O2S/c1-19-13-14-7-10-11(15-13)4-5-16(12(10)17)8-9-3-2-6-18-9/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyPCLSEDKVGXSNFR-UHFFFAOYSA-N
XLogP1.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one (CID 45106200) is 2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one is CSc1ncc2c(=O)n(CC3CCCO3)ccc2n1.
What is the InChIKey of 2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is PCLSEDKVGXSNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-19-13-14-7-10-11(15-13)4-5-16(12(10)17)8-9-3-2-6-18-9/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of 2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?
2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 277.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 45106200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).