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

C12H18N6O2 — CID 66283707

IUPAC7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCN(C)CC1CC(O)CN1c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C12H18N6O2/c1-16(2)5-8-3-9(19)6-17(8)10-4-11-14-15-12(20)18(11)7-13-10/h4,7-9,19H,3,5-6H2,1-2H3,(H,15,20)
InChIKeyLKRRYOTUFLXZOM-UHFFFAOYSA-N
MW278.32 g/mol
LogP-1.08
Rot. Bonds3

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

7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283707) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283707
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCN(C)CC1CC(O)CN1c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C12H18N6O2/c1-16(2)5-8-3-9(19)6-17(8)10-4-11-14-15-12(20)18(11)7-13-10/h4,7-9,19H,3,5-6H2,1-2H3,(H,15,20)
InChIKeyLKRRYOTUFLXZOM-UHFFFAOYSA-N
XLogP-1.08
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-1.08
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]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283707) is 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-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]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CN(C)CC1CC(O)CN1c1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is LKRRYOTUFLXZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-16(2)5-8-3-9(19)6-17(8)10-4-11-14-15-12(20)18(11)7-13-10/h4,7-9,19H,3,5-6H2,1-2H3,(H,15,20).
What are the key properties of 7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 278.32 g/mol, XLogP of -1.08, 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]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).