3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

C20H23N5 — CID 58063862

IUPAC3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESCc1ncc(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cn1
InChIInChI=1S/C20H23N5/c1-14-21-12-16(13-22-14)15-5-6-19-18(11-15)23-20-7-8-24(9-10-25(19)20)17-3-2-4-17/h5-6,11-13,17H,2-4,7-10H2,1H3
InChIKeyAWSIHLITRWRMPR-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.21
Rot. Bonds2

About 3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 58063862) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID58063862
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESCc1ncc(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cn1
InChIInChI=1S/C20H23N5/c1-14-21-12-16(13-22-14)15-5-6-19-18(11-15)23-20-7-8-24(9-10-25(19)20)17-3-2-4-17/h5-6,11-13,17H,2-4,7-10H2,1H3
InChIKeyAWSIHLITRWRMPR-UHFFFAOYSA-N
XLogP3.21
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063789
3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 159656599
3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
CID 58064005
3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063723
3-cyclobutyl-8-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063740
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 46871613
1-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N,N-dimethylmethanamine
CID 58063893
3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine
CID 58063772
N'-[5-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)pyrazin-2-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine
CID 70865710
4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline
CID 70865725

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 58063862) is 3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is Cc1ncc(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cn1.
What is the InChIKey of 3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is AWSIHLITRWRMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-14-21-12-16(13-22-14)15-5-6-19-18(11-15)23-20-7-8-24(9-10-25(19)20)17-3-2-4-17/h5-6,11-13,17H,2-4,7-10H2,1H3.
What are the key properties of 3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 333.44 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 58063862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).