3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one

C21H17FN4O — CID 155529993

IUPAC3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one
SMILESNc1cccc(-n2c(NCc3ccc(F)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C21H17FN4O/c22-15-10-8-14(9-11-15)13-24-21-25-19-7-2-1-6-18(19)20(27)26(21)17-5-3-4-16(23)12-17/h1-12H,13,23H2,(H,24,25)
InChIKeyFTIBFTXYROEKFE-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.72
Rot. Bonds4

About 3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one

3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one (PubChem CID 155529993) has the molecular formula C21H17FN4O and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one
PubChem CID155529993
Molecular FormulaC21H17FN4O
Molecular Weight360.39 g/mol
Exact Mass360.14
IUPAC Name3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one
SMILESNc1cccc(-n2c(NCc3ccc(F)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C21H17FN4O/c22-15-10-8-14(9-11-15)13-24-21-25-19-7-2-1-6-18(19)20(27)26(21)17-5-3-4-16(23)12-17/h1-12H,13,23H2,(H,24,25)
InChIKeyFTIBFTXYROEKFE-UHFFFAOYSA-N
XLogP3.72
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.72
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

3-(3-aminophenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 78322132
3-(3-fluorophenyl)-6-iodo-2-[(4-methoxyphenyl)methylamino]quinazolin-4-one
CID 67982070
N,1-bis[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 11595468
3-(3-bromophenyl)-2-hydrazinylquinazolin-4-one
CID 15562170
2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one
CID 162495443
2-[3-(dimethylamino)propylamino]-3-phenylquinazolin-4-one
CID 53368642
3-(benzylamino)-2-(4-fluorophenyl)quinazolin-4-one
CID 3389245
2-[(4-fluorophenyl)methylamino]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 141245984
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
3-phenyl-2-(propan-2-ylamino)quinazolin-4-one
CID 11011362
benzyl N-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 24807791
N-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]acetamide
CID 110294904

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one?
The IUPAC name of 3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one (CID 155529993) is 3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one.
What is the SMILES notation for 3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one?
The canonical SMILES for 3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one is Nc1cccc(-n2c(NCc3ccc(F)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one?
The InChIKey is FTIBFTXYROEKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O/c22-15-10-8-14(9-11-15)13-24-21-25-19-7-2-1-6-18(19)20(27)26(21)17-5-3-4-16(23)12-17/h1-12H,13,23H2,(H,24,25).
What are the key properties of 3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one?
3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one has a molecular weight of 360.39 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-2-[(4-fluorophenyl)methylamino]quinazolin-4-one is sourced from PubChem (CID 155529993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).