4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile

C18H15N3O3 — CID 118722441

IUPAC4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
SMILESCOc1cc2ncn(Cc3ccc(C#N)cc3)c(=O)c2cc1OC
InChIInChI=1S/C18H15N3O3/c1-23-16-7-14-15(8-17(16)24-2)20-11-21(18(14)22)10-13-5-3-12(9-19)4-6-13/h3-8,11H,10H2,1-2H3
InChIKeyJKXXXWGAZSBKEO-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.33
Rot. Bonds4

About 4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile

4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile (PubChem CID 118722441) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
PubChem CID118722441
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
SMILESCOc1cc2ncn(Cc3ccc(C#N)cc3)c(=O)c2cc1OC
InChIInChI=1S/C18H15N3O3/c1-23-16-7-14-15(8-17(16)24-2)20-11-21(18(14)22)10-13-5-3-12(9-19)4-6-13/h3-8,11H,10H2,1-2H3
InChIKeyJKXXXWGAZSBKEO-UHFFFAOYSA-N
XLogP2.33
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile (CID 118722441) is 4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile is COc1cc2ncn(Cc3ccc(C#N)cc3)c(=O)c2cc1OC.
What is the InChIKey of 4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The InChIKey is JKXXXWGAZSBKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-23-16-7-14-15(8-17(16)24-2)20-11-21(18(14)22)10-13-5-3-12(9-19)4-6-13/h3-8,11H,10H2,1-2H3.
What are the key properties of 4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile?
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile has a molecular weight of 321.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 118722441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).