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

C16H11N5O3 — CID 7985715

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate
SMILESN#CCn1c(COC(=O)c2cnccn2)nc2ccccc2c1=O
InChIInChI=1S/C16H11N5O3/c17-5-8-21-14(10-24-16(23)13-9-18-6-7-19-13)20-12-4-2-1-3-11(12)15(21)22/h1-4,6-7,9H,8,10H2
InChIKeyXEDXMOAPPXANKF-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.07
Rot. Bonds4

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

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate (PubChem CID 7985715) has the molecular formula C16H11N5O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate
PubChem CID7985715
Molecular FormulaC16H11N5O3
Molecular Weight321.30 g/mol
Exact Mass321.09
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate
SMILESN#CCn1c(COC(=O)c2cnccn2)nc2ccccc2c1=O
InChIInChI=1S/C16H11N5O3/c17-5-8-21-14(10-24-16(23)13-9-18-6-7-19-13)20-12-4-2-1-3-11(12)15(21)22/h1-4,6-7,9H,8,10H2
InChIKeyXEDXMOAPPXANKF-UHFFFAOYSA-N
XLogP1.07
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950140
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
CID 8018822
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 8815224
[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 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 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9380715
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7961094
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 8014243
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate
CID 7851954
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663857

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate (CID 7985715) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate is N#CCn1c(COC(=O)c2cnccn2)nc2ccccc2c1=O.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate?
The InChIKey is XEDXMOAPPXANKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O3/c17-5-8-21-14(10-24-16(23)13-9-18-6-7-19-13)20-12-4-2-1-3-11(12)15(21)22/h1-4,6-7,9H,8,10H2.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate has a molecular weight of 321.30 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate is sourced from PubChem (CID 7985715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).