6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C17H22N8 — CID 118739232

IUPAC6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1cnc(N2Cc3nccn3CC(Cn3nc(C)nc3C)C2)nc1
InChIInChI=1S/C17H22N8/c1-12-6-19-17(20-7-12)24-9-15(8-23-5-4-18-16(23)11-24)10-25-14(3)21-13(2)22-25/h4-7,15H,8-11H2,1-3H3
InChIKeyNRBIXQKBCLNHBD-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.53
Rot. Bonds3

About 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118739232) has the molecular formula C17H22N8 and a molecular weight of 338.42 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118739232
Molecular FormulaC17H22N8
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1cnc(N2Cc3nccn3CC(Cn3nc(C)nc3C)C2)nc1
InChIInChI=1S/C17H22N8/c1-12-6-19-17(20-7-12)24-9-15(8-23-5-4-18-16(23)11-24)10-25-14(3)21-13(2)22-25/h4-7,15H,8-11H2,1-3H3
InChIKeyNRBIXQKBCLNHBD-UHFFFAOYSA-N
XLogP1.53
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118739232) is 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is Cc1cnc(N2Cc3nccn3CC(Cn3nc(C)nc3C)C2)nc1.
What is the InChIKey of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is NRBIXQKBCLNHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8/c1-12-6-19-17(20-7-12)24-9-15(8-23-5-4-18-16(23)11-24)10-25-14(3)21-13(2)22-25/h4-7,15H,8-11H2,1-3H3.
What are the key properties of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 338.42 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118739232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).