7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one

C18H18N4O5 — CID 137289182

IUPAC7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
SMILESCOc1ccc(CCNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18N4O5/c1-26-16-4-3-11(7-17(16)27-2)5-6-19-14-9-13-12(8-15(14)22(24)25)18(23)21-10-20-13/h3-4,7-10,19H,5-6H2,1-2H3,(H,20,21,23)
InChIKeyQGIIHAHEYZPWAZ-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.50
Rot. Bonds7

About 7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one

7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137289182) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137289182
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
SMILESCOc1ccc(CCNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18N4O5/c1-26-16-4-3-11(7-17(16)27-2)5-6-19-14-9-13-12(8-15(14)22(24)25)18(23)21-10-20-13/h3-4,7-10,19H,5-6H2,1-2H3,(H,20,21,23)
InChIKeyQGIIHAHEYZPWAZ-UHFFFAOYSA-N
XLogP2.50
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
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'}

Analyze 7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one 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

7-[2-(3-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206
7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137268220
7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137275485
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137261833
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029
7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137257525
6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one
CID 136820401
7-[(1-methoxycyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137273785
4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136955931
6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
CID 137272757
7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289216

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one (CID 137289182) is 7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one is COc1ccc(CCNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is QGIIHAHEYZPWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-26-16-4-3-11(7-17(16)27-2)5-6-19-14-9-13-12(8-15(14)22(24)25)18(23)21-10-20-13/h3-4,7-10,19H,5-6H2,1-2H3,(H,20,21,23).
What are the key properties of 7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one?
7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 370.37 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137289182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).