[3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate

C18H15N3O6 — CID 2420720

IUPAC[3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate
SMILESCOc1cc2nc(COC(=O)c3ccco3)n(CC#N)c(=O)c2cc1OC
InChIInChI=1S/C18H15N3O6/c1-24-14-8-11-12(9-15(14)25-2)20-16(21(6-5-19)17(11)22)10-27-18(23)13-4-3-7-26-13/h3-4,7-9H,6,10H2,1-2H3
InChIKeyRKAOQROHUQEBTH-UHFFFAOYSA-N
MW369.33 g/mol
LogP1.89
Rot. Bonds6

About [3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate

[3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate (PubChem CID 2420720) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is [3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate.

Molecular Properties

Compound Name[3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate
PubChem CID2420720
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name[3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate
SMILESCOc1cc2nc(COC(=O)c3ccco3)n(CC#N)c(=O)c2cc1OC
InChIInChI=1S/C18H15N3O6/c1-24-14-8-11-12(9-15(14)25-2)20-16(21(6-5-19)17(11)22)10-27-18(23)13-4-3-7-26-13/h3-4,7-9H,6,10H2,1-2H3
InChIKeyRKAOQROHUQEBTH-UHFFFAOYSA-N
XLogP1.89
TPSA116.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate?
The IUPAC name of [3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate (CID 2420720) is [3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate.
What is the SMILES notation for [3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate?
The canonical SMILES for [3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate is COc1cc2nc(COC(=O)c3ccco3)n(CC#N)c(=O)c2cc1OC.
What is the InChIKey of [3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate?
The InChIKey is RKAOQROHUQEBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-24-14-8-11-12(9-15(14)25-2)20-16(21(6-5-19)17(11)22)10-27-18(23)13-4-3-7-26-13/h3-4,7-9H,6,10H2,1-2H3.
What are the key properties of [3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate?
[3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate has a molecular weight of 369.33 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]methyl furan-2-carboxylate is sourced from PubChem (CID 2420720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).