4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one

C12H13N3OS — CID 135561834

IUPAC4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1nc(SCc2cccnc2)[nH]c(=O)c1C
InChIInChI=1S/C12H13N3OS/c1-8-9(2)14-12(15-11(8)16)17-7-10-4-3-5-13-6-10/h3-6H,7H2,1-2H3,(H,14,15,16)
InChIKeyQKBIPZGUXAKWRE-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.07
Rot. Bonds3

About 4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one

4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135561834) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135561834
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1nc(SCc2cccnc2)[nH]c(=O)c1C
InChIInChI=1S/C12H13N3OS/c1-8-9(2)14-12(15-11(8)16)17-7-10-4-3-5-13-6-10/h3-6H,7H2,1-2H3,(H,14,15,16)
InChIKeyQKBIPZGUXAKWRE-UHFFFAOYSA-N
XLogP2.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one (CID 135561834) is 4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one is Cc1nc(SCc2cccnc2)[nH]c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is QKBIPZGUXAKWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-9(2)14-12(15-11(8)16)17-7-10-4-3-5-13-6-10/h3-6H,7H2,1-2H3,(H,14,15,16).
What are the key properties of 4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 247.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).