3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile

C22H23N3O3 — CID 71682831

IUPAC3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
SMILESCCCCc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1cccc(C#N)c1
InChIInChI=1S/C22H23N3O3/c1-4-5-9-21-24-18-12-20(28-3)19(27-2)11-17(18)22(26)25(21)14-16-8-6-7-15(10-16)13-23/h6-8,10-12H,4-5,9,14H2,1-3H3
InChIKeyCQNGHNPGNYLTIX-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.68
Rot. Bonds7

About 3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile

3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile (PubChem CID 71682831) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
PubChem CID71682831
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
SMILESCCCCc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1cccc(C#N)c1
InChIInChI=1S/C22H23N3O3/c1-4-5-9-21-24-18-12-20(28-3)19(27-2)11-17(18)22(26)25(21)14-16-8-6-7-15(10-16)13-23/h6-8,10-12H,4-5,9,14H2,1-3H3
InChIKeyCQNGHNPGNYLTIX-UHFFFAOYSA-N
XLogP3.68
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile (CID 71682831) is 3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile is CCCCc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The InChIKey is CQNGHNPGNYLTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-4-5-9-21-24-18-12-20(28-3)19(27-2)11-17(18)22(26)25(21)14-16-8-6-7-15(10-16)13-23/h6-8,10-12H,4-5,9,14H2,1-3H3.
What are the key properties of 3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile?
3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile has a molecular weight of 377.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 71682831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).