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

C16H15N3O2S — CID 135444566

IUPAC5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one
SMILESCOc1cc(Sc2c(C)ccc3nc(C)[nH]c(=O)c23)ccn1
InChIInChI=1S/C16H15N3O2S/c1-9-4-5-12-14(16(20)19-10(2)18-12)15(9)22-11-6-7-17-13(8-11)21-3/h4-8H,1-3H3,(H,18,19,20)
InChIKeyYMZRSTNMMRKKKX-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.09
Rot. Bonds3

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

5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one (PubChem CID 135444566) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one
PubChem CID135444566
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one
SMILESCOc1cc(Sc2c(C)ccc3nc(C)[nH]c(=O)c23)ccn1
InChIInChI=1S/C16H15N3O2S/c1-9-4-5-12-14(16(20)19-10(2)18-12)15(9)22-11-6-7-17-13(8-11)21-3/h4-8H,1-3H3,(H,18,19,20)
InChIKeyYMZRSTNMMRKKKX-UHFFFAOYSA-N
XLogP3.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-Dimethyl-5-(pyridin-4-ylsulfanyl)-3H-quinazolin-4-one
CID 135453938
2,6-Dimethyl-5-(2-methyl-pyridin-4-ylsulfanyl)-3H-quinazolin-4-one
CID 135410337
6-Methoxy-2-methyl-5-(pyridin-4-ylsulfanyl)-3H-quinazolin-4-one
CID 135524511
2,6-Dimethyl-5-(pyridin-3-ylsulfanyl)-3H-quinazolin-4-one
CID 135474272
6-Ethyl-2-methyl-5-(pyridin-4-ylsulfanyl)-3H-quinazolin-4-one
CID 135516742
2-amino-N-(2-methoxyphenyl)-6-(4-pyridylsulfanyl)benzamide
CID 155516174
2-[2-(difluoromethoxy)-4-pyridinyl]-6-methyl-3H-quinazolin-4-one
CID 136782491
6-[3-(2-Methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one
CID 22482130
CID 59114375
CID 59114375
6-(6-Methoxy-3-pyridinyl)-4(3H)-quinazolinone
CID 135892459
6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135982348
5-[(6-methoxy-2-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one
CID 136467969

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one?
The IUPAC name of 5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one (CID 135444566) is 5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one.
What is the SMILES notation for 5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one?
The canonical SMILES for 5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one is COc1cc(Sc2c(C)ccc3nc(C)[nH]c(=O)c23)ccn1.
What is the InChIKey of 5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one?
The InChIKey is YMZRSTNMMRKKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-9-4-5-12-14(16(20)19-10(2)18-12)15(9)22-11-6-7-17-13(8-11)21-3/h4-8H,1-3H3,(H,18,19,20).
What are the key properties of 5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one?
5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one has a molecular weight of 313.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxy-4-pyridinyl)sulfanyl]-2,6-dimethyl-3H-quinazolin-4-one is sourced from PubChem (CID 135444566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).