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

C11H14N6O2 — CID 66282008

IUPAC5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC2CCC(=O)N2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H14N6O2/c1-6-13-8(4-9-15-16-11(19)17(6)9)12-5-7-2-3-10(18)14-7/h4,7,12H,2-3,5H2,1H3,(H,14,18)(H,16,19)
InChIKeyODOAEPKSGIDHFF-UHFFFAOYSA-N
MW262.27 g/mol
LogP-0.58
Rot. Bonds3

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

5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282008) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282008
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC2CCC(=O)N2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H14N6O2/c1-6-13-8(4-9-15-16-11(19)17(6)9)12-5-7-2-3-10(18)14-7/h4,7,12H,2-3,5H2,1H3,(H,14,18)(H,16,19)
InChIKeyODOAEPKSGIDHFF-UHFFFAOYSA-N
XLogP-0.58
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282008) is 5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCC2CCC(=O)N2)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ODOAEPKSGIDHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-6-13-8(4-9-15-16-11(19)17(6)9)12-5-7-2-3-10(18)14-7/h4,7,12H,2-3,5H2,1H3,(H,14,18)(H,16,19).
What are the key properties of 5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 262.27 g/mol, XLogP of -0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[(5-oxopyrrolidin-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).