6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine

C44H36N8O6 — CID 175100057

IUPAC6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1.O=[N+]([O-])c1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1
InChIInChI=1S/2C22H18N4O3/c2*27-26(28)17-8-11-21-20(14-17)22(25-15-24-21)23-13-12-16-6-9-19(10-7-16)29-18-4-2-1-3-5-18/h2*1-11,14-15H,12-13H2,(H,23,24,25)
InChIKeyRUYOLKLCHOTGDI-UHFFFAOYSA-N
MW772.82 g/mol
LogP9.97
Rot. Bonds14

About 6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine

6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine (PubChem CID 175100057) has the molecular formula C44H36N8O6 and a molecular weight of 772.82 g/mol. Its IUPAC name is 6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine
PubChem CID175100057
Molecular FormulaC44H36N8O6
Molecular Weight772.82 g/mol
Exact Mass772.28
IUPAC Name6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1.O=[N+]([O-])c1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1
InChIInChI=1S/2C22H18N4O3/c2*27-26(28)17-8-11-21-20(14-17)22(25-15-24-21)23-13-12-16-6-9-19(10-7-16)29-18-4-2-1-3-5-18/h2*1-11,14-15H,12-13H2,(H,23,24,25)
InChIKeyRUYOLKLCHOTGDI-UHFFFAOYSA-N
XLogP9.97
TPSA180.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.82
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine 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

N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
N,N-dimethyl-4-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]benzamide
CID 71378888
2-[(6-nitroquinazolin-4-yl)amino]ethanesulfonamide
CID 64584909
4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981848
N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide
CID 64584908
6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine
CID 64588867
6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194240
6-fluoro-N-[2-(4-naphthalen-2-ylphenyl)ethyl]quinazolin-4-amine
CID 171354439
N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431934
6-nitro-N-(thiophen-3-ylmethyl)quinazolin-4-amine
CID 64590260
6-(4-methylphenoxy)-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23490003
4-N-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981946

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine?
The IUPAC name of 6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine (CID 175100057) is 6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine?
The canonical SMILES for 6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine is O=[N+]([O-])c1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1.O=[N+]([O-])c1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1.
What is the InChIKey of 6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine?
The InChIKey is RUYOLKLCHOTGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18N4O3/c2*27-26(28)17-8-11-21-20(14-17)22(25-15-24-21)23-13-12-16-6-9-19(10-7-16)29-18-4-2-1-3-5-18/h2*1-11,14-15H,12-13H2,(H,23,24,25).
What are the key properties of 6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine?
6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine has a molecular weight of 772.82 g/mol, XLogP of 9.97, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 175100057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).