2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one

C23H28N4O3 — CID 174505120

IUPAC2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one
SMILES[H]/N=C(\CC)Cc1cccc(CN(C)c2nc3cc(OC)c(OC)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H28N4O3/c1-6-17(24)11-15-8-7-9-16(10-15)13-27(3)23-25-18-12-19(29-4)21(30-5)14(2)20(18)22(28)26-23/h7-10,12,24H,6,11,13H2,1-5H3,(H,25,26,28)/b24-17+
InChIKeyYJMXJIQPLFJVRG-JJIBRWJFSA-N
MW408.50 g/mol
LogP3.86
Rot. Bonds8

About 2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one

2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one (PubChem CID 174505120) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one
PubChem CID174505120
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one
SMILES[H]/N=C(\CC)Cc1cccc(CN(C)c2nc3cc(OC)c(OC)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H28N4O3/c1-6-17(24)11-15-8-7-9-16(10-15)13-27(3)23-25-18-12-19(29-4)21(30-5)14(2)20(18)22(28)26-23/h7-10,12,24H,6,11,13H2,1-5H3,(H,25,26,28)/b24-17+
InChIKeyYJMXJIQPLFJVRG-JJIBRWJFSA-N
XLogP3.86
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one
CID 135507489
2-[[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one
CID 136622099
5,6,7-trimethoxy-2-[[3-(3-methoxy-2-oxopyrrolidin-1-yl)phenyl]methyl-methylamino]-3H-quinazolin-4-one
CID 135454934
5-ethyl-2-[[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)phenyl]methyl-methylamino]-6,7-dimethoxy-3H-quinazolin-4-one
CID 136601197
6,7-dimethoxy-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]-3H-quinazolin-4-one
CID 135421252
2-[4-(6,7-dimethoxy-5-methyl-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide
CID 137294846
N-methyl-2-(3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 113095853
2-(ethylamino)-5,6,7-trimethoxy-3H-quinazolin-4-one
CID 136743156
2-(dimethylamino)-8-methoxy-3H-quinazolin-4-one
CID 136981745
N-[(3-methoxyphenyl)methyl]-N-methylpropanimidamide
CID 63177552
1-[4-(4-ethyl-2-methoxyphenoxy)-3-fluorophenyl]butan-2-imine
CID 174712514
2-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135808562

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one (CID 174505120) is 2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one is [H]/N=C(\CC)Cc1cccc(CN(C)c2nc3cc(OC)c(OC)c(C)c3c(=O)[nH]2)c1.
What is the InChIKey of 2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one?
The InChIKey is YJMXJIQPLFJVRG-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-6-17(24)11-15-8-7-9-16(10-15)13-27(3)23-25-18-12-19(29-4)21(30-5)14(2)20(18)22(28)26-23/h7-10,12,24H,6,11,13H2,1-5H3,(H,25,26,28)/b24-17+.
What are the key properties of 2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one?
2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one has a molecular weight of 408.50 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-iminobutyl)phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 174505120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).