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

C16H20N8 — CID 118739688

IUPAC6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1nc(C)n(CC2CN(c3ncccn3)Cc3nccn3C2)n1
InChIInChI=1S/C16H20N8/c1-12-20-13(2)24(21-12)10-14-8-22-7-6-17-15(22)11-23(9-14)16-18-4-3-5-19-16/h3-7,14H,8-11H2,1-2H3
InChIKeyYDSPBVILDYJOHT-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.22
Rot. Bonds3

About 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-pyrimidin-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-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118739688) has the molecular formula C16H20N8 and a molecular weight of 324.39 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-pyrimidin-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-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118739688
Molecular FormulaC16H20N8
Molecular Weight324.39 g/mol
Exact Mass324.18
IUPAC Name6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1nc(C)n(CC2CN(c3ncccn3)Cc3nccn3C2)n1
InChIInChI=1S/C16H20N8/c1-12-20-13(2)24(21-12)10-14-8-22-7-6-17-15(22)11-23(9-14)16-18-4-3-5-19-16/h3-7,14H,8-11H2,1-2H3
InChIKeyYDSPBVILDYJOHT-UHFFFAOYSA-N
XLogP1.22
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-pyrimidin-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-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118739688) is 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-pyrimidin-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-pyrimidin-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-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is Cc1nc(C)n(CC2CN(c3ncccn3)Cc3nccn3C2)n1.
What is the InChIKey of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is YDSPBVILDYJOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8/c1-12-20-13(2)24(21-12)10-14-8-22-7-6-17-15(22)11-23(9-14)16-18-4-3-5-19-16/h3-7,14H,8-11H2,1-2H3.
What are the key properties of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-pyrimidin-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-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 324.39 g/mol, XLogP of 1.22, 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-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118739688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).