methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate

C22H25N3O5 — CID 135808592

IUPACmethyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate
SMILESCCN(Cc1cccc(C(=O)OC)c1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C22H25N3O5/c1-5-25(12-14-7-6-8-15(9-14)22(27)30-4)13-20-23-17-11-19(29-3)18(28-2)10-16(17)21(26)24-20/h6-11H,5,12-13H2,1-4H3,(H,23,24,26)
InChIKeyFYAKNIYZWZBZCF-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.75
Rot. Bonds8

About methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate

methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate (PubChem CID 135808592) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate
PubChem CID135808592
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namemethyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate
SMILESCCN(Cc1cccc(C(=O)OC)c1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C22H25N3O5/c1-5-25(12-14-7-6-8-15(9-14)22(27)30-4)13-20-23-17-11-19(29-3)18(28-2)10-16(17)21(26)24-20/h6-11H,5,12-13H2,1-4H3,(H,23,24,26)
InChIKeyFYAKNIYZWZBZCF-UHFFFAOYSA-N
XLogP2.75
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate with MolForge

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Related Compounds

2-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135808562
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-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135739497
2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135808598
2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-N-(3-sulfamoylphenyl)acetamide
CID 135530907
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-(4-ethylphenyl)propanamide
CID 135820936
methyl 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135939363
2-[[ethyl(pyrimidin-2-yl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135697707
2-amino-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 137156480
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
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-4-(2-methylpropyl)benzamide
CID 135820924

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate?
The IUPAC name of methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate (CID 135808592) is methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate is CCN(Cc1cccc(C(=O)OC)c1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1.
What is the InChIKey of methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate?
The InChIKey is FYAKNIYZWZBZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-5-25(12-14-7-6-8-15(9-14)22(27)30-4)13-20-23-17-11-19(29-3)18(28-2)10-16(17)21(26)24-20/h6-11H,5,12-13H2,1-4H3,(H,23,24,26).
What are the key properties of methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate?
methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate has a molecular weight of 411.46 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate is sourced from PubChem (CID 135808592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).