8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C21H23ClN6 — CID 53493337

IUPAC8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ncccn3)CC2)C1
InChIInChI=1S/C21H23ClN6/c1-27-12-16-11-17(22)7-8-18(16)28-19(13-27)25-26-21(28)15-5-3-14(4-6-15)20-23-9-2-10-24-20/h2,7-11,14-15H,3-6,12-13H2,1H3
InChIKeyYGLZYJJKTLTEJP-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.10
Rot. Bonds2

About 8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 53493337) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID53493337
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ncccn3)CC2)C1
InChIInChI=1S/C21H23ClN6/c1-27-12-16-11-17(22)7-8-18(16)28-19(13-27)25-26-21(28)15-5-3-14(4-6-15)20-23-9-2-10-24-20/h2,7-11,14-15H,3-6,12-13H2,1H3
InChIKeyYGLZYJJKTLTEJP-UHFFFAOYSA-N
XLogP4.10
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 53493337) is 8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ncccn3)CC2)C1.
What is the InChIKey of 8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is YGLZYJJKTLTEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6/c1-27-12-16-11-17(22)7-8-18(16)28-19(13-27)25-26-21(28)15-5-3-14(4-6-15)20-23-9-2-10-24-20/h2,7-11,14-15H,3-6,12-13H2,1H3.
What are the key properties of 8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 394.91 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 53493337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).