3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one

C20H21N3OS — CID 38921957

IUPAC3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccn2)n1C1CCCCC1
InChIInChI=1S/C20H21N3OS/c24-19-17-11-4-5-12-18(17)22-20(23(19)16-9-2-1-3-10-16)25-14-15-8-6-7-13-21-15/h4-8,11-13,16H,1-3,9-10,14H2
InChIKeyIUHOCOVPPOPREF-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.59
Rot. Bonds4

About 3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one

3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 38921957) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
PubChem CID38921957
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccn2)n1C1CCCCC1
InChIInChI=1S/C20H21N3OS/c24-19-17-11-4-5-12-18(17)22-20(23(19)16-9-2-1-3-10-16)25-14-15-8-6-7-13-21-15/h4-8,11-13,16H,1-3,9-10,14H2
InChIKeyIUHOCOVPPOPREF-UHFFFAOYSA-N
XLogP4.59
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclohexyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1213864
3-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 16578648
6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479417
3-cyclohexyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1155402
4-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzamide
CID 27350175
3-cyclopentyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 7988444
3-cyclopentyl-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130615
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8979979
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentylquinazolin-4-one
CID 4660343
3-cyclopentyl-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 55997776
3-cyclopropyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 38875058
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 9362378

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one (CID 38921957) is 3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccccn2)n1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is IUHOCOVPPOPREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c24-19-17-11-4-5-12-18(17)22-20(23(19)16-9-2-1-3-10-16)25-14-15-8-6-7-13-21-15/h4-8,11-13,16H,1-3,9-10,14H2.
What are the key properties of 3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 351.48 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 38921957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).