2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one

C23H15F2N5OS — CID 27914582

IUPAC2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
SMILESNc1nc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)nc2ccccc12
InChIInChI=1S/C23H15F2N5OS/c24-13-9-10-19(16(25)11-13)30-22(31)15-6-2-4-8-18(15)28-23(30)32-12-20-27-17-7-3-1-5-14(17)21(26)29-20/h1-11H,12H2,(H2,26,27,29)
InChIKeyLSVIRRNUCMZRCK-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.48
Rot. Bonds4

About 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one

2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one (PubChem CID 27914582) has the molecular formula C23H15F2N5OS and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
PubChem CID27914582
Molecular FormulaC23H15F2N5OS
Molecular Weight447.47 g/mol
Exact Mass447.10
IUPAC Name2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
SMILESNc1nc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)nc2ccccc12
InChIInChI=1S/C23H15F2N5OS/c24-13-9-10-19(16(25)11-13)30-22(31)15-6-2-4-8-18(15)28-23(30)32-12-20-27-17-7-3-1-5-14(17)21(26)29-20/h1-11H,12H2,(H2,26,27,29)
InChIKeyLSVIRRNUCMZRCK-UHFFFAOYSA-N
XLogP4.48
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one with MolForge

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Related Compounds

2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 3631266
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 38868814
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 37325451
2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one
CID 7845486
3-(2,4-difluorophenyl)-2-propan-2-ylsulfanylquinazolin-4-one
CID 2365337
3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one
CID 2414993
N-benzyl-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2586169
2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 2494654
3-(2,4-difluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 9491393
ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16532160
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 32698535

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one (CID 27914582) is 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one is Nc1nc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)nc2ccccc12.
What is the InChIKey of 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one?
The InChIKey is LSVIRRNUCMZRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N5OS/c24-13-9-10-19(16(25)11-13)30-22(31)15-6-2-4-8-18(15)28-23(30)32-12-20-27-17-7-3-1-5-14(17)21(26)29-20/h1-11H,12H2,(H2,26,27,29).
What are the key properties of 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one?
2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one has a molecular weight of 447.47 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 27914582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).