6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one

C16H14F2N4O — CID 165149864

IUPAC6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one
SMILESCc1c(Nc2c(F)ccc(N)c2F)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C16H14F2N4O/c1-8-11(21-15-9(17)3-4-10(19)14(15)18)5-6-12-13(8)16(23)22(2)7-20-12/h3-7,21H,19H2,1-2H3
InChIKeyJDLCNXXPEKNLOD-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.85
Rot. Bonds2

About 6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one

6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one (PubChem CID 165149864) has the molecular formula C16H14F2N4O and a molecular weight of 316.31 g/mol. Its IUPAC name is 6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one.

Molecular Properties

Compound Name6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one
PubChem CID165149864
Molecular FormulaC16H14F2N4O
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one
SMILESCc1c(Nc2c(F)ccc(N)c2F)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C16H14F2N4O/c1-8-11(21-15-9(17)3-4-10(19)14(15)18)5-6-12-13(8)16(23)22(2)7-20-12/h3-7,21H,19H2,1-2H3
InChIKeyJDLCNXXPEKNLOD-UHFFFAOYSA-N
XLogP2.85
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-[(3,5-difluoro-2-methyl-4-pyridinyl)amino]-3,5-dimethylquinazolin-4-one
CID 155747852
6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one
CID 155747846
6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
CID 155443806
6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one
CID 165149922
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide
CID 155434774
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide
CID 165149996
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide
CID 165149937
6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
CID 155747841
[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate
CID 155434902
(3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 165149911
5-chloro-6-[2-chloro-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluoroanilino]-3-methyl-4-oxoquinazoline
CID 165149899
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide
CID 177377258

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one?
The IUPAC name of 6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one (CID 165149864) is 6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one.
What is the SMILES notation for 6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one?
The canonical SMILES for 6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one is Cc1c(Nc2c(F)ccc(N)c2F)ccc2ncn(C)c(=O)c12.
What is the InChIKey of 6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one?
The InChIKey is JDLCNXXPEKNLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O/c1-8-11(21-15-9(17)3-4-10(19)14(15)18)5-6-12-13(8)16(23)22(2)7-20-12/h3-7,21H,19H2,1-2H3.
What are the key properties of 6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one?
6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one has a molecular weight of 316.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one is sourced from PubChem (CID 165149864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).