ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate

C17H14N4O5 — CID 3859104

IUPACethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2cc([N+](=O)[O-])ccc2O)c2ccccc2n1
InChIInChI=1S/C17H14N4O5/c1-2-26-17(23)16-18-12-6-4-3-5-11(12)15(20-16)19-13-9-10(21(24)25)7-8-14(13)22/h3-9,22H,2H2,1H3,(H,18,19,20)
InChIKeyVLKGHQOUINWHIB-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.16
Rot. Bonds5

About ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate

ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate (PubChem CID 3859104) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate
PubChem CID3859104
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Nameethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2cc([N+](=O)[O-])ccc2O)c2ccccc2n1
InChIInChI=1S/C17H14N4O5/c1-2-26-17(23)16-18-12-6-4-3-5-11(12)15(20-16)19-13-9-10(21(24)25)7-8-14(13)22/h3-9,22H,2H2,1H3,(H,18,19,20)
InChIKeyVLKGHQOUINWHIB-UHFFFAOYSA-N
XLogP3.16
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate
CID 46349613
4-nitro-2-[(2-pyridin-4-ylquinazolin-4-yl)amino]phenol
CID 137206086
ethyl 4-(2,5-dimethoxyanilino)quinazoline-2-carboxylate
CID 1192543
ethyl 4-(3,5-dimethoxyanilino)quinazoline-2-carboxylate
CID 6615329
ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate
CID 20965956
ethyl 4-(4-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192536
ethyl 4-(3-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192533
ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate
CID 6615271
3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate
CID 23732315
methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate
CID 139207867
N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride
CID 2792400
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484661

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate (CID 3859104) is ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate is CCOC(=O)c1nc(Nc2cc([N+](=O)[O-])ccc2O)c2ccccc2n1.
What is the InChIKey of ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate?
The InChIKey is VLKGHQOUINWHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c1-2-26-17(23)16-18-12-6-4-3-5-11(12)15(20-16)19-13-9-10(21(24)25)7-8-14(13)22/h3-9,22H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate?
ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate has a molecular weight of 354.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate is sourced from PubChem (CID 3859104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).