2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid

C22H17N5O5 — CID 54581485

IUPAC2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid
SMILESO=C(O)CNc1nc(Nc2ccc(Oc3ccccc3)cc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H17N5O5/c28-20(29)13-23-21-18-12-15(27(30)31)8-11-19(18)25-22(26-21)24-14-6-9-17(10-7-14)32-16-4-2-1-3-5-16/h1-12H,13H2,(H,28,29)(H2,23,24,25,26)
InChIKeyAGJSYQZIWDNGQH-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.57
Rot. Bonds8

About 2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid

2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid (PubChem CID 54581485) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid
PubChem CID54581485
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC Name2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid
SMILESO=C(O)CNc1nc(Nc2ccc(Oc3ccccc3)cc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H17N5O5/c28-20(29)13-23-21-18-12-15(27(30)31)8-11-19(18)25-22(26-21)24-14-6-9-17(10-7-14)32-16-4-2-1-3-5-16/h1-12H,13H2,(H,28,29)(H2,23,24,25,26)
InChIKeyAGJSYQZIWDNGQH-UHFFFAOYSA-N
XLogP4.57
TPSA139.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid
CID 91963954
6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine
CID 175100057
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide
CID 118900386
2-[[2-(3-acetamidoanilino)quinazolin-4-yl]amino]acetic acid
CID 91963942
N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide
CID 18326497
2-[(6-nitroisoquinolin-1-yl)amino]acetic acid
CID 82571164
N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431934
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid
CID 57335864
3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid
CID 6426193
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545

Frequently Asked Questions

What is the IUPAC name of 2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid?
The IUPAC name of 2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid (CID 54581485) is 2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid is O=C(O)CNc1nc(Nc2ccc(Oc3ccccc3)cc2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid?
The InChIKey is AGJSYQZIWDNGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5/c28-20(29)13-23-21-18-12-15(27(30)31)8-11-19(18)25-22(26-21)24-14-6-9-17(10-7-14)32-16-4-2-1-3-5-16/h1-12H,13H2,(H,28,29)(H2,23,24,25,26).
What are the key properties of 2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid?
2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid has a molecular weight of 431.41 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid is sourced from PubChem (CID 54581485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).