2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C20H22N4O5 — CID 135808598

IUPAC2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C20H22N4O5/c1-4-23(11-13-5-7-14(8-6-13)24(26)27)12-19-21-16-10-18(29-3)17(28-2)9-15(16)20(25)22-19/h5-10H,4,11-12H2,1-3H3,(H,21,22,25)
InChIKeyZVPALFGWNLTNJD-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.87
Rot. Bonds8

About 2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135808598) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135808598
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C20H22N4O5/c1-4-23(11-13-5-7-14(8-6-13)24(26)27)12-19-21-16-10-18(29-3)17(28-2)9-15(16)20(25)22-19/h5-10H,4,11-12H2,1-3H3,(H,21,22,25)
InChIKeyZVPALFGWNLTNJD-UHFFFAOYSA-N
XLogP2.87
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
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

2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520
2-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135808562
2-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135739497
methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate
CID 135808592
2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135735115
2-[[ethyl(piperidin-4-ylmethyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 137154641
2-[[ethyl(pyrimidin-2-yl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135697707
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-(4-ethylphenyl)propanamide
CID 135820936
6,7-dimethoxy-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135722533
2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]pyridine-3-carbonitrile
CID 135697728
7-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135890893

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135808598) is 2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is CCN(Cc1ccc([N+](=O)[O-])cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1.
What is the InChIKey of 2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is ZVPALFGWNLTNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-4-23(11-13-5-7-14(8-6-13)24(26)27)12-19-21-16-10-18(29-3)17(28-2)9-15(16)20(25)22-19/h5-10H,4,11-12H2,1-3H3,(H,21,22,25).
What are the key properties of 2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 398.42 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135808598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).