6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one

C16H22N8O — CID 136632025

IUPAC6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one
SMILESCc1nc2nc(CCc3nc(N4CCCC4)nn3C)[nH]c(=O)n2c1C
InChIInChI=1S/C16H22N8O/c1-10-11(2)24-14(17-10)18-12(19-16(24)25)6-7-13-20-15(21-22(13)3)23-8-4-5-9-23/h4-9H2,1-3H3,(H,17,18,19,25)
InChIKeyPGUYJHOWQANORU-UHFFFAOYSA-N
MW342.41 g/mol
LogP0.55
Rot. Bonds4

About 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one

6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one (PubChem CID 136632025) has the molecular formula C16H22N8O and a molecular weight of 342.41 g/mol. Its IUPAC name is 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one
PubChem CID136632025
Molecular FormulaC16H22N8O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one
SMILESCc1nc2nc(CCc3nc(N4CCCC4)nn3C)[nH]c(=O)n2c1C
InChIInChI=1S/C16H22N8O/c1-10-11(2)24-14(17-10)18-12(19-16(24)25)6-7-13-20-15(21-22(13)3)23-8-4-5-9-23/h4-9H2,1-3H3,(H,17,18,19,25)
InChIKeyPGUYJHOWQANORU-UHFFFAOYSA-N
XLogP0.55
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one (CID 136632025) is 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one is Cc1nc2nc(CCc3nc(N4CCCC4)nn3C)[nH]c(=O)n2c1C.
What is the InChIKey of 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is PGUYJHOWQANORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O/c1-10-11(2)24-14(17-10)18-12(19-16(24)25)6-7-13-20-15(21-22(13)3)23-8-4-5-9-23/h4-9H2,1-3H3,(H,17,18,19,25).
What are the key properties of 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one?
6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 342.41 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136632025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).