2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C20H27N7O2 — CID 78147349

IUPAC2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2cncnc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C20H27N7O2/c1-13-9-26(10-14-6-21-12-22-7-14)11-16(13)18-24-20(28)17-8-23-19(27(17)25-18)15-2-4-29-5-3-15/h6-8,12-13,15-16,18,25H,2-5,9-11H2,1H3,(H,24,28)
InChIKeyBJIXJLYRPHSHCC-UHFFFAOYSA-N
MW397.48 g/mol
LogP0.95
Rot. Bonds4

About 2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147349) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147349
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2cncnc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C20H27N7O2/c1-13-9-26(10-14-6-21-12-22-7-14)11-16(13)18-24-20(28)17-8-23-19(27(17)25-18)15-2-4-29-5-3-15/h6-8,12-13,15-16,18,25H,2-5,9-11H2,1H3,(H,24,28)
InChIKeyBJIXJLYRPHSHCC-UHFFFAOYSA-N
XLogP0.95
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147349) is 2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2cncnc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1.
What is the InChIKey of 2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is BJIXJLYRPHSHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-13-9-26(10-14-6-21-12-22-7-14)11-16(13)18-24-20(28)17-8-23-19(27(17)25-18)15-2-4-29-5-3-15/h6-8,12-13,15-16,18,25H,2-5,9-11H2,1H3,(H,24,28).
What are the key properties of 2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 397.48 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).