2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one

C19H19F2N3OS — CID 51365359

IUPAC2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one
SMILESCN(C)CCn1c(SCc2cc(F)cc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C19H19F2N3OS/c1-23(2)7-8-24-18(25)16-5-3-4-6-17(16)22-19(24)26-12-13-9-14(20)11-15(21)10-13/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyCKQRCHXUCCCLDB-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.53
Rot. Bonds6

About 2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one

2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one (PubChem CID 51365359) has the molecular formula C19H19F2N3OS and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one
PubChem CID51365359
Molecular FormulaC19H19F2N3OS
Molecular Weight375.44 g/mol
Exact Mass375.12
IUPAC Name2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one
SMILESCN(C)CCn1c(SCc2cc(F)cc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C19H19F2N3OS/c1-23(2)7-8-24-18(25)16-5-3-4-6-17(16)22-19(24)26-12-13-9-14(20)11-15(21)10-13/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyCKQRCHXUCCCLDB-UHFFFAOYSA-N
XLogP3.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 51365372
3-[2-(dimethylamino)ethyl]-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365347
2-[(2,4-difluorophenyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 51365343
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one
CID 174352523
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473521
3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 45459424
2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 51365613
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one (CID 51365359) is 2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one is CN(C)CCn1c(SCc2cc(F)cc(F)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one?
The InChIKey is CKQRCHXUCCCLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3OS/c1-23(2)7-8-24-18(25)16-5-3-4-6-17(16)22-19(24)26-12-13-9-14(20)11-15(21)10-13/h3-6,9-11H,7-8,12H2,1-2H3.
What are the key properties of 2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one?
2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one has a molecular weight of 375.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 51365359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).