2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one

C16H15N3OS — CID 135410337

IUPAC2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one
SMILESCc1cc(Sc2c(C)ccc3nc(C)[nH]c(=O)c23)ccn1
InChIInChI=1S/C16H15N3OS/c1-9-4-5-13-14(16(20)19-11(3)18-13)15(9)21-12-6-7-17-10(2)8-12/h4-8H,1-3H3,(H,18,19,20)
InChIKeyJXDJARWIPBCTJS-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.39
Rot. Bonds2

About 2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one

2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one (PubChem CID 135410337) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one
PubChem CID135410337
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one
SMILESCc1cc(Sc2c(C)ccc3nc(C)[nH]c(=O)c23)ccn1
InChIInChI=1S/C16H15N3OS/c1-9-4-5-13-14(16(20)19-11(3)18-13)15(9)21-12-6-7-17-10(2)8-12/h4-8H,1-3H3,(H,18,19,20)
InChIKeyJXDJARWIPBCTJS-UHFFFAOYSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one (CID 135410337) is 2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one is Cc1cc(Sc2c(C)ccc3nc(C)[nH]c(=O)c23)ccn1.
What is the InChIKey of 2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one?
The InChIKey is JXDJARWIPBCTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-9-4-5-13-14(16(20)19-11(3)18-13)15(9)21-12-6-7-17-10(2)8-12/h4-8H,1-3H3,(H,18,19,20).
What are the key properties of 2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one?
2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one has a molecular weight of 297.38 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-[(2-methyl-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135410337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).