4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one

C15H13N3OS — CID 135496702

IUPAC4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2cccc3cccnc23)n1
InChIInChI=1S/C15H13N3OS/c1-10-8-13(19)18-15(17-10)20-9-12-5-2-4-11-6-3-7-16-14(11)12/h2-8H,9H2,1H3,(H,17,18,19)
InChIKeyWWQDWEWPBYEPRB-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.92
Rot. Bonds3

About 4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one

4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135496702) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135496702
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2cccc3cccnc23)n1
InChIInChI=1S/C15H13N3OS/c1-10-8-13(19)18-15(17-10)20-9-12-5-2-4-11-6-3-7-16-14(11)12/h2-8H,9H2,1H3,(H,17,18,19)
InChIKeyWWQDWEWPBYEPRB-UHFFFAOYSA-N
XLogP2.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one (CID 135496702) is 4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCc2cccc3cccnc23)n1.
What is the InChIKey of 4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is WWQDWEWPBYEPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-10-8-13(19)18-15(17-10)20-9-12-5-2-4-11-6-3-7-16-14(11)12/h2-8H,9H2,1H3,(H,17,18,19).
What are the key properties of 4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one?
4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 283.36 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135496702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).