2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one

C27H26F2N2OS — CID 3631266

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
SMILESCc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C27H26F2N2OS/c1-16-12-18(27(3,4)5)13-17(2)21(16)15-33-26-30-23-9-7-6-8-20(23)25(32)31(26)24-11-10-19(28)14-22(24)29/h6-14H,15H2,1-5H3
InChIKeyTZJPLLYFBLRJRC-UHFFFAOYSA-N
MW464.58 g/mol
LogP6.87
Rot. Bonds4

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one

2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one (PubChem CID 3631266) has the molecular formula C27H26F2N2OS and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
PubChem CID3631266
Molecular FormulaC27H26F2N2OS
Molecular Weight464.58 g/mol
Exact Mass464.17
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
SMILESCc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C27H26F2N2OS/c1-16-12-18(27(3,4)5)13-17(2)21(16)15-33-26-30-23-9-7-6-8-20(23)25(32)31(26)24-11-10-19(28)14-22(24)29/h6-14H,15H2,1-5H3
InChIKeyTZJPLLYFBLRJRC-UHFFFAOYSA-N
XLogP6.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one with MolForge

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Related Compounds

3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 27914582
2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 2494654
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 32698535
3-(2,4-difluorophenyl)-2-propan-2-ylsulfanylquinazolin-4-one
CID 2365337
3-(2,4-difluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 9491393
3-(2,4-difluorophenyl)-2-methylquinazolin-4-one
CID 2824755
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 16532181
2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one
CID 7845486
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 38868814
3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one
CID 2414993
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652421

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one (CID 3631266) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one is Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F.
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one?
The InChIKey is TZJPLLYFBLRJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2OS/c1-16-12-18(27(3,4)5)13-17(2)21(16)15-33-26-30-23-9-7-6-8-20(23)25(32)31(26)24-11-10-19(28)14-22(24)29/h6-14H,15H2,1-5H3.
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one?
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one has a molecular weight of 464.58 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 3631266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).