3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one

C19H19N3O2S — CID 5099069

IUPAC3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccncc2)n1CC1CCCO1
InChIInChI=1S/C19H19N3O2S/c23-18-16-5-1-2-6-17(16)21-19(22(18)12-15-4-3-11-24-15)25-13-14-7-9-20-10-8-14/h1-2,5-10,15H,3-4,11-13H2
InChIKeyKCQLJRPVGVPARE-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.26
Rot. Bonds5

About 3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one

3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 5099069) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
PubChem CID5099069
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccncc2)n1CC1CCCO1
InChIInChI=1S/C19H19N3O2S/c23-18-16-5-1-2-6-17(16)21-19(22(18)12-15-4-3-11-24-15)25-13-14-7-9-20-10-8-14/h1-2,5-10,15H,3-4,11-13H2
InChIKeyKCQLJRPVGVPARE-UHFFFAOYSA-N
XLogP3.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515453
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 47004092
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-[(3-nitrophenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41176704
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 26919048
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869005
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4611674
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 35361433
2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 16589235
3-[[(2S)-oxolan-2-yl]methyl]-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 7869119

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one (CID 5099069) is 3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccncc2)n1CC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is KCQLJRPVGVPARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c23-18-16-5-1-2-6-17(16)21-19(22(18)12-15-4-3-11-24-15)25-13-14-7-9-20-10-8-14/h1-2,5-10,15H,3-4,11-13H2.
What are the key properties of 3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one?
3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 353.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 5099069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).