methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate

C18H17N3O4 — CID 110434452

IUPACmethyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3c(OC)c(OC)ccc23)c1
InChIInChI=1S/C18H17N3O4/c1-23-14-8-7-13-15(16(14)24-2)19-10-20-17(13)21-12-6-4-5-11(9-12)18(22)25-3/h4-10H,1-3H3,(H,19,20,21)
InChIKeyBMQDYWAJRLJZRY-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.18
Rot. Bonds5

About methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate

methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate (PubChem CID 110434452) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate
PubChem CID110434452
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Namemethyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3c(OC)c(OC)ccc23)c1
InChIInChI=1S/C18H17N3O4/c1-23-14-8-7-13-15(16(14)24-2)19-10-20-17(13)21-12-6-4-5-11(9-12)18(22)25-3/h4-10H,1-3H3,(H,19,20,21)
InChIKeyBMQDYWAJRLJZRY-UHFFFAOYSA-N
XLogP3.18
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7,8-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
CID 110434476
7,8-dimethoxy-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 110434448
3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 110434481
methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate
CID 110434578
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dimethoxyquinazolin-4-amine
CID 110434461
1-[3-[(8-bromoquinazolin-4-yl)amino]phenyl]ethanone
CID 110434526
7,8-dimethoxy-N-(4-propoxyphenyl)quinazolin-4-amine
CID 110434470
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
CID 44569793
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
CID 24767191
methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
CID 56766489

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate?
The IUPAC name of methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate (CID 110434452) is methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate is COC(=O)c1cccc(Nc2ncnc3c(OC)c(OC)ccc23)c1.
What is the InChIKey of methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate?
The InChIKey is BMQDYWAJRLJZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-23-14-8-7-13-15(16(14)24-2)19-10-20-17(13)21-12-6-4-5-11(9-12)18(22)25-3/h4-10H,1-3H3,(H,19,20,21).
What are the key properties of methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate?
methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate has a molecular weight of 339.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate is sourced from PubChem (CID 110434452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).