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

Related Compounds

Piribedil
CID 4850
Piribedil Hydrochloride
CID 3038520
N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide
CID 16115747
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538962
Benzo[1,3]dioxol-5-ylmethyl-quinazolin-4-yl-amine
CID 10356247
2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine
CID 3234998
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
7-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10548259
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16114993
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(6-fluoropyridin-2-yl)-2-piperazineacetamide
CID 16115113

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).