4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid

C22H15FN6O5 — CID 57335864

IUPAC4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid
SMILESO=C(Nc1ccc(F)cc1)Nc1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C22H15FN6O5/c23-13-3-7-15(8-4-13)25-22(32)28-21-26-18-10-9-16(29(33)34)11-17(18)19(27-21)24-14-5-1-12(2-6-14)20(30)31/h1-11H,(H,30,31)(H3,24,25,26,27,28,32)
InChIKeyLFXDXBNGKWOQKQ-UHFFFAOYSA-N
MW462.40 g/mol
LogP4.76
Rot. Bonds6

About 4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid

4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid (PubChem CID 57335864) has the molecular formula C22H15FN6O5 and a molecular weight of 462.40 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid
PubChem CID57335864
Molecular FormulaC22H15FN6O5
Molecular Weight462.40 g/mol
Exact Mass462.11
IUPAC Name4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid
SMILESO=C(Nc1ccc(F)cc1)Nc1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C22H15FN6O5/c23-13-3-7-15(8-4-13)25-22(32)28-21-26-18-10-9-16(29(33)34)11-17(18)19(27-21)24-14-5-1-12(2-6-14)20(30)31/h1-11H,(H,30,31)(H3,24,25,26,27,28,32)
InChIKeyLFXDXBNGKWOQKQ-UHFFFAOYSA-N
XLogP4.76
TPSA159.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea
CID 127037161
4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid
CID 174648586
N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide
CID 18326497
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide
CID 72737073
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid
CID 54581485
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
N-(4-fluorophenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 26158826
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
CID 22503858

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid (CID 57335864) is 4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid is O=C(Nc1ccc(F)cc1)Nc1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid?
The InChIKey is LFXDXBNGKWOQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6O5/c23-13-3-7-15(8-4-13)25-22(32)28-21-26-18-10-9-16(29(33)34)11-17(18)19(27-21)24-14-5-1-12(2-6-14)20(30)31/h1-11H,(H,30,31)(H3,24,25,26,27,28,32).
What are the key properties of 4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid?
4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid has a molecular weight of 462.40 g/mol, XLogP of 4.76, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 57335864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).