6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one

C15H10ClF3N4O — CID 165149922

IUPAC6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one
SMILESCn1cnc2ccc(Nc3c(F)c(F)cc(N)c3Cl)c(F)c2c1=O
InChIInChI=1S/C15H10ClF3N4O/c1-23-5-21-8-2-3-9(13(19)10(8)15(23)24)22-14-11(16)7(20)4-6(17)12(14)18/h2-5,22H,20H2,1H3
InChIKeyLYPXCQIJZZXKFW-UHFFFAOYSA-N
MW354.72 g/mol
LogP3.33
Rot. Bonds2

About 6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one

6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one (PubChem CID 165149922) has the molecular formula C15H10ClF3N4O and a molecular weight of 354.72 g/mol. Its IUPAC name is 6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one
PubChem CID165149922
Molecular FormulaC15H10ClF3N4O
Molecular Weight354.72 g/mol
Exact Mass354.05
IUPAC Name6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one
SMILESCn1cnc2ccc(Nc3c(F)c(F)cc(N)c3Cl)c(F)c2c1=O
InChIInChI=1S/C15H10ClF3N4O/c1-23-5-21-8-2-3-9(13(19)10(8)15(23)24)22-14-11(16)7(20)4-6(17)12(14)18/h2-5,22H,20H2,1H3
InChIKeyLYPXCQIJZZXKFW-UHFFFAOYSA-N
XLogP3.33
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide
CID 166885112
6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one
CID 165149864
N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide
CID 175428732
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-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 175428669
5-chloro-6-[2-chloro-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluoroanilino]-3-methyl-4-oxoquinazoline
CID 165149899
(3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 165149911
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide
CID 177377258
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
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide
CID 165149996

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one?
The IUPAC name of 6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one (CID 165149922) is 6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one.
What is the SMILES notation for 6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one?
The canonical SMILES for 6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one is Cn1cnc2ccc(Nc3c(F)c(F)cc(N)c3Cl)c(F)c2c1=O.
What is the InChIKey of 6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one?
The InChIKey is LYPXCQIJZZXKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4O/c1-23-5-21-8-2-3-9(13(19)10(8)15(23)24)22-14-11(16)7(20)4-6(17)12(14)18/h2-5,22H,20H2,1H3.
What are the key properties of 6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one?
6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one has a molecular weight of 354.72 g/mol, XLogP of 3.33, 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-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one is sourced from PubChem (CID 165149922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).