2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one

C22H31N7O2 — CID 136598869

IUPAC2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
SMILESCc1cc(C)nc(CN2CC(C)C(C3=NC4=CN(C5CCOCC5)CN4C(=O)N3)C2)n1
InChIInChI=1S/C22H31N7O2/c1-14-9-27(11-19-23-15(2)8-16(3)24-19)10-18(14)21-25-20-12-28(13-29(20)22(30)26-21)17-4-6-31-7-5-17/h8,12,14,17-18H,4-7,9-11,13H2,1-3H3,(H,25,26,30)
InChIKeyYJQLSJBZQCSSIE-UHFFFAOYSA-N
MW425.54 g/mol
LogP1.84
Rot. Bonds4

About 2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one

2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136598869) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
PubChem CID136598869
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
SMILESCc1cc(C)nc(CN2CC(C)C(C3=NC4=CN(C5CCOCC5)CN4C(=O)N3)C2)n1
InChIInChI=1S/C22H31N7O2/c1-14-9-27(11-19-23-15(2)8-16(3)24-19)10-18(14)21-25-20-12-28(13-29(20)22(30)26-21)17-4-6-31-7-5-17/h8,12,14,17-18H,4-7,9-11,13H2,1-3H3,(H,25,26,30)
InChIKeyYJQLSJBZQCSSIE-UHFFFAOYSA-N
XLogP1.84
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one (CID 136598869) is 2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one is Cc1cc(C)nc(CN2CC(C)C(C3=NC4=CN(C5CCOCC5)CN4C(=O)N3)C2)n1.
What is the InChIKey of 2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is YJQLSJBZQCSSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-14-9-27(11-19-23-15(2)8-16(3)24-19)10-18(14)21-25-20-12-28(13-29(20)22(30)26-21)17-4-6-31-7-5-17/h8,12,14,17-18H,4-7,9-11,13H2,1-3H3,(H,25,26,30).
What are the key properties of 2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 425.54 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136598869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).