2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile

C22H22N6O2 — CID 135389052

IUPAC2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc3c(c2)OCO3)n1-c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C22H22N6O2/c23-10-8-17-13-25-21(15-6-7-18-19(12-15)30-14-29-18)28(17)20-9-11-24-22(27-20)26-16-4-2-1-3-5-16/h6-7,9,11-13,16H,1-5,8,14H2,(H,24,26,27)
InChIKeyOFUMROLKEGKJMS-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.87
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile

2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile (PubChem CID 135389052) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
PubChem CID135389052
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc3c(c2)OCO3)n1-c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C22H22N6O2/c23-10-8-17-13-25-21(15-6-7-18-19(12-15)30-14-29-18)28(17)20-9-11-24-22(27-20)26-16-4-2-1-3-5-16/h6-7,9,11-13,16H,1-5,8,14H2,(H,24,26,27)
InChIKeyOFUMROLKEGKJMS-UHFFFAOYSA-N
XLogP3.87
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile 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 2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile (CID 135389052) is 2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile is N#CCc1cnc(-c2ccc3c(c2)OCO3)n1-c1ccnc(NC2CCCCC2)n1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
The InChIKey is OFUMROLKEGKJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c23-10-8-17-13-25-21(15-6-7-18-19(12-15)30-14-29-18)28(17)20-9-11-24-22(27-20)26-16-4-2-1-3-5-16/h6-7,9,11-13,16H,1-5,8,14H2,(H,24,26,27).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile has a molecular weight of 402.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-3-[2-(cyclohexylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile is sourced from PubChem (CID 135389052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).