[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate

C21H19N3O6 — CID 2421564

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c(OC)c1OC
InChIInChI=1S/C21H19N3O6/c1-27-16-9-8-14(18(28-2)19(16)29-3)21(26)30-12-17-23-15-7-5-4-6-13(15)20(25)24(17)11-10-22/h4-9H,11-12H2,1-3H3
InChIKeyKZVUWSFXKSEJMV-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.30
Rot. Bonds7

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate (PubChem CID 2421564) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate
PubChem CID2421564
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c(OC)c1OC
InChIInChI=1S/C21H19N3O6/c1-27-16-9-8-14(18(28-2)19(16)29-3)21(26)30-12-17-23-15-7-5-4-6-13(15)20(25)24(17)11-10-22/h4-9H,11-12H2,1-3H3
InChIKeyKZVUWSFXKSEJMV-UHFFFAOYSA-N
XLogP2.30
TPSA112.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate
CID 10453108
4(3H)-Quinazolinone, 3-(2-methylphenyl)-2-(2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl)-
CID 63516
3-{2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethyl}-4(3H)-quinazolinone
CID 2216206
3-Prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one
CID 164614603
3-Methyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one
CID 164626557
2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one
CID 141435514
3(4H)-Quinazolineacetic acid, 4-oxo-2-(3,4,5-trimethoxyphenyl)-
CID 3068392
3(4H)-Quinazolineacetic acid, alpha-(1-methylethyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)-
CID 3068393
3(4H)-Quinazolineacetic acid, alpha-methyl-4-oxo-2-(3,4,5-trimethoxyphenyl)-
CID 3068394
3(4H)-Quinazolineacetic acid, alpha-(2-methylpropyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)-
CID 3068395
Morpholine, 4-((4-oxo-2-(3,4,5-trimethoxyphenyl)-3(4H)-quinazolinyl)acetyl)-
CID 3068403
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995154

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate (CID 2421564) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c(OC)c1OC.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate?
The InChIKey is KZVUWSFXKSEJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-27-16-9-8-14(18(28-2)19(16)29-3)21(26)30-12-17-23-15-7-5-4-6-13(15)20(25)24(17)11-10-22/h4-9H,11-12H2,1-3H3.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate has a molecular weight of 409.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 2421564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).