4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile

C23H21N5O2 — CID 10111535

IUPAC4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(C3CC3)c(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C23H21N5O2/c24-13-5-6-14-26-20-10-4-2-8-18(20)25-21(26)15-27-19-9-3-1-7-17(19)22(29)28(23(27)30)16-11-12-16/h1-4,7-10,16H,5-6,11-12,14-15H2
InChIKeyKOZSNNUPDRXPEN-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.20
Rot. Bonds6

About 4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile

4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 10111535) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile
PubChem CID10111535
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(C3CC3)c(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C23H21N5O2/c24-13-5-6-14-26-20-10-4-2-8-18(20)25-21(26)15-27-19-9-3-1-7-17(19)22(29)28(23(27)30)16-11-12-16/h1-4,7-10,16H,5-6,11-12,14-15H2
InChIKeyKOZSNNUPDRXPEN-UHFFFAOYSA-N
XLogP3.20
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile (CID 10111535) is 4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile is N#CCCCn1c(Cn2c(=O)n(C3CC3)c(=O)c3ccccc32)nc2ccccc21.
What is the InChIKey of 4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile?
The InChIKey is KOZSNNUPDRXPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c24-13-5-6-14-26-20-10-4-2-8-18(20)25-21(26)15-27-19-9-3-1-7-17(19)22(29)28(23(27)30)16-11-12-16/h1-4,7-10,16H,5-6,11-12,14-15H2.
What are the key properties of 4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile?
4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 399.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-cyclopropyl-2,4-dioxoquinazolin-1-yl)methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 10111535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).