7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H20N6O — CID 66275997

IUPAC7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CCCC2CCCN)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H20N6O/c1-9-15-11(8-12-16-17-13(20)19(9)12)18-7-3-5-10(18)4-2-6-14/h8,10H,2-7,14H2,1H3,(H,17,20)
InChIKeyPXWAWQPCAJFJMG-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.43
Rot. Bonds4

About 7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66275997) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66275997
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CCCC2CCCN)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H20N6O/c1-9-15-11(8-12-16-17-13(20)19(9)12)18-7-3-5-10(18)4-2-6-14/h8,10H,2-7,14H2,1H3,(H,17,20)
InChIKeyPXWAWQPCAJFJMG-UHFFFAOYSA-N
XLogP0.43
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66275997) is 7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N2CCCC2CCCN)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is PXWAWQPCAJFJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-9-15-11(8-12-16-17-13(20)19(9)12)18-7-3-5-10(18)4-2-6-14/h8,10H,2-7,14H2,1H3,(H,17,20).
What are the key properties of 7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 276.34 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-aminopropyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66275997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).