[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate

C17H13N5O3 — CID 7950140

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)cn1
InChIInChI=1S/C17H13N5O3/c1-11-8-20-14(9-19-11)17(24)25-10-15-21-13-5-3-2-4-12(13)16(23)22(15)7-6-18/h2-5,8-9H,7,10H2,1H3
InChIKeyOODLVQKNXXKEJK-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.38
Rot. Bonds4

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate (PubChem CID 7950140) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate
PubChem CID7950140
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)cn1
InChIInChI=1S/C17H13N5O3/c1-11-8-20-14(9-19-11)17(24)25-10-15-21-13-5-3-2-4-12(13)16(23)22(15)7-6-18/h2-5,8-9H,7,10H2,1H3
InChIKeyOODLVQKNXXKEJK-UHFFFAOYSA-N
XLogP1.38
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate
CID 7985715
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 8815224
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
CID 8018822
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 8913413
[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 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-naphthalen-2-yloxyacetate
CID 8821398
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 8014243
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate
CID 7727733
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate
CID 7851954

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate (CID 7950140) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)cn1.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate?
The InChIKey is OODLVQKNXXKEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-11-8-20-14(9-19-11)17(24)25-10-15-21-13-5-3-2-4-12(13)16(23)22(15)7-6-18/h2-5,8-9H,7,10H2,1H3.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate has a molecular weight of 335.32 g/mol, XLogP of 1.38, 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 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7950140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).