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

C13H20N6O2 — CID 66284164

IUPAC7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CC(O)CC2CN(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H20N6O2/c1-8-14-11(5-12-15-16-13(21)19(8)12)18-7-10(20)4-9(18)6-17(2)3/h5,9-10,20H,4,6-7H2,1-3H3,(H,16,21)
InChIKeyXDRWRNVAVGMRLD-UHFFFAOYSA-N
MW292.34 g/mol
LogP-0.77
Rot. Bonds3

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

7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66284164) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66284164
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CC(O)CC2CN(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H20N6O2/c1-8-14-11(5-12-15-16-13(21)19(8)12)18-7-10(20)4-9(18)6-17(2)3/h5,9-10,20H,4,6-7H2,1-3H3,(H,16,21)
InChIKeyXDRWRNVAVGMRLD-UHFFFAOYSA-N
XLogP-0.77
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66284164) is 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N2CC(O)CC2CN(C)C)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XDRWRNVAVGMRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-8-14-11(5-12-15-16-13(21)19(8)12)18-7-10(20)4-9(18)6-17(2)3/h5,9-10,20H,4,6-7H2,1-3H3,(H,16,21).
What are the key properties of 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 292.34 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66284164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).