3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one

C22H19N3OS — CID 43811736

IUPAC3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3ccncc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C22H19N3OS/c1-15-7-8-20(16(2)13-15)25-21(26)18-5-3-4-6-19(18)24-22(25)27-14-17-9-11-23-12-10-17/h3-13H,14H2,1-2H3
InChIKeyYARRBPXPMSDJMV-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.69
Rot. Bonds4

About 3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one

3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 43811736) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
PubChem CID43811736
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3ccncc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C22H19N3OS/c1-15-7-8-20(16(2)13-15)25-21(26)18-5-3-4-6-19(18)24-22(25)27-14-17-9-11-23-12-10-17/h3-13H,14H2,1-2H3
InChIKeyYARRBPXPMSDJMV-UHFFFAOYSA-N
XLogP4.69
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 4657483
2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 112802932
3-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18085424
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7604881
4-[[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 27356270
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903
propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 8857952
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one
CID 99800765

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one (CID 43811736) is 3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one is Cc1ccc(-n2c(SCc3ccncc3)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is YARRBPXPMSDJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-15-7-8-20(16(2)13-15)25-21(26)18-5-3-4-6-19(18)24-22(25)27-14-17-9-11-23-12-10-17/h3-13H,14H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one?
3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 373.48 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 43811736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).