6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid

C19H14F4N6O4 — CID 175890524

IUPAC6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid
SMILESNc1ccc2ncn(CF)c(=O)c2c1F.O=C(O)Nc1ccc2ncn(CF)c(=O)c2c1F
InChIInChI=1S/C10H7F2N3O3.C9H7F2N3O/c11-3-15-4-13-5-1-2-6(14-10(17)18)8(12)7(5)9(15)16;10-3-14-4-13-6-2-1-5(12)8(11)7(6)9(14)15/h1-2,4,14H,3H2,(H,17,18);1-2,4H,3,12H2
InChIKeyXVRHWELJZGTXHO-UHFFFAOYSA-N
MW466.35 g/mol
LogP2.60
Rot. Bonds3

About 6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid

6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid (PubChem CID 175890524) has the molecular formula C19H14F4N6O4 and a molecular weight of 466.35 g/mol. Its IUPAC name is 6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid.

Molecular Properties

Compound Name6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid
PubChem CID175890524
Molecular FormulaC19H14F4N6O4
Molecular Weight466.35 g/mol
Exact Mass466.10
IUPAC Name6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid
SMILESNc1ccc2ncn(CF)c(=O)c2c1F.O=C(O)Nc1ccc2ncn(CF)c(=O)c2c1F
InChIInChI=1S/C10H7F2N3O3.C9H7F2N3O/c11-3-15-4-13-5-1-2-6(14-10(17)18)8(12)7(5)9(15)16;10-3-14-4-13-6-2-1-5(12)8(11)7(6)9(14)15/h1-2,4,14H,3H2,(H,17,18);1-2,4H,3,12H2
InChIKeyXVRHWELJZGTXHO-UHFFFAOYSA-N
XLogP2.60
TPSA145.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid with MolForge

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Related Compounds

6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one
CID 165149900
6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one
CID 165149864
6-(3-amino-2-chloro-5,6-difluoroanilino)-5-fluoro-3-methylquinazolin-4-one
CID 165149922
(2-amino-4-fluorophenyl)carbamic acid
CID 22318019
6-bromo-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one
CID 166465134
[2-amino-4-(4-fluorophenyl)phenyl]carbamic acid
CID 22224702
(5-hydroxy-6-methoxy-4-oxoquinazolin-3-yl)methyl 2,2-dimethylpropanoate
CID 11974824
N-(2-amino-4-methylphenyl)-2-(benzimidazol-1-yl)acetamide
CID 43376196
ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate
CID 164828990
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,4-difluorophenyl)acetamide
CID 7488154
6-amino-3-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 162429420
3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid
CID 117263812

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid?
The IUPAC name of 6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid (CID 175890524) is 6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid.
What is the SMILES notation for 6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid?
The canonical SMILES for 6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid is Nc1ccc2ncn(CF)c(=O)c2c1F.O=C(O)Nc1ccc2ncn(CF)c(=O)c2c1F.
What is the InChIKey of 6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid?
The InChIKey is XVRHWELJZGTXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O3.C9H7F2N3O/c11-3-15-4-13-5-1-2-6(14-10(17)18)8(12)7(5)9(15)16;10-3-14-4-13-6-2-1-5(12)8(11)7(6)9(14)15/h1-2,4,14H,3H2,(H,17,18);1-2,4H,3,12H2.
What are the key properties of 6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid?
6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid has a molecular weight of 466.35 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-fluoro-3-(fluoromethyl)quinazolin-4-one;[5-fluoro-3-(fluoromethyl)-4-oxoquinazolin-6-yl]carbamic acid is sourced from PubChem (CID 175890524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).