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

C14H13N3O4 — CID 8018822

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
SMILESCOCC(=O)OCc1nc2ccccc2c(=O)n1CC#N
InChIInChI=1S/C14H13N3O4/c1-20-9-13(18)21-8-12-16-11-5-3-2-4-10(11)14(19)17(12)7-6-15/h2-5H,7-9H2,1H3
InChIKeyVEHSYLNRHYACBS-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.61
Rot. Bonds5

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

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate (PubChem CID 8018822) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
PubChem CID8018822
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
SMILESCOCC(=O)OCc1nc2ccccc2c(=O)n1CC#N
InChIInChI=1S/C14H13N3O4/c1-20-9-13(18)21-8-12-16-11-5-3-2-4-10(11)14(19)17(12)7-6-15/h2-5H,7-9H2,1H3
InChIKeyVEHSYLNRHYACBS-UHFFFAOYSA-N
XLogP0.61
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 8913413
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-naphthalen-2-yloxyacetate
CID 8821398
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate
CID 7727733
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950140
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 8815224
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate
CID 7985715
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9380715
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 8014243
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663857
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789622
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate
CID 8764285
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7961094

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate (CID 8018822) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate is COCC(=O)OCc1nc2ccccc2c(=O)n1CC#N.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate?
The InChIKey is VEHSYLNRHYACBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-20-9-13(18)21-8-12-16-11-5-3-2-4-10(11)14(19)17(12)7-6-15/h2-5H,7-9H2,1H3.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate has a molecular weight of 287.28 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate is sourced from PubChem (CID 8018822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).