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

C21H29N7O2 — CID 136952671

IUPAC2-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
SMILESCC1CN(CCc2ncccn2)CC1C1=NC2=CN(C3CCOCC3)CN2C(=O)N1
InChIInChI=1S/C21H29N7O2/c1-15-11-26(8-3-18-22-6-2-7-23-18)12-17(15)20-24-19-13-27(14-28(19)21(29)25-20)16-4-9-30-10-5-16/h2,6-7,13,15-17H,3-5,8-12,14H2,1H3,(H,24,25,29)
InChIKeyRTNUABMPBLYAJU-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.26
Rot. Bonds5

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

2-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136952671) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
PubChem CID136952671
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name2-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
SMILESCC1CN(CCc2ncccn2)CC1C1=NC2=CN(C3CCOCC3)CN2C(=O)N1
InChIInChI=1S/C21H29N7O2/c1-15-11-26(8-3-18-22-6-2-7-23-18)12-17(15)20-24-19-13-27(14-28(19)21(29)25-20)16-4-9-30-10-5-16/h2,6-7,13,15-17H,3-5,8-12,14H2,1H3,(H,24,25,29)
InChIKeyRTNUABMPBLYAJU-UHFFFAOYSA-N
XLogP1.26
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one (CID 136952671) is 2-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-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-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one is CC1CN(CCc2ncccn2)CC1C1=NC2=CN(C3CCOCC3)CN2C(=O)N1.
What is the InChIKey of 2-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is RTNUABMPBLYAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-15-11-26(8-3-18-22-6-2-7-23-18)12-17(15)20-24-19-13-27(14-28(19)21(29)25-20)16-4-9-30-10-5-16/h2,6-7,13,15-17H,3-5,8-12,14H2,1H3,(H,24,25,29).
What are the key properties of 2-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
2-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 411.51 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136952671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).