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

C12H17N5O2 — CID 102786873

IUPAC7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CCC(C)C2CO)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H17N5O2/c1-7-3-4-16(9(7)6-18)10-5-11-14-15-12(19)17(11)8(2)13-10/h5,7,9,18H,3-4,6H2,1-2H3,(H,15,19)
InChIKeyGHAGANGPZMWDDQ-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.07
Rot. Bonds2

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

7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 102786873) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID102786873
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CCC(C)C2CO)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H17N5O2/c1-7-3-4-16(9(7)6-18)10-5-11-14-15-12(19)17(11)8(2)13-10/h5,7,9,18H,3-4,6H2,1-2H3,(H,15,19)
InChIKeyGHAGANGPZMWDDQ-UHFFFAOYSA-N
XLogP-0.07
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 102786873) is 7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N2CCC(C)C2CO)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is GHAGANGPZMWDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-7-3-4-16(9(7)6-18)10-5-11-14-15-12(19)17(11)8(2)13-10/h5,7,9,18H,3-4,6H2,1-2H3,(H,15,19).
What are the key properties of 7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 263.30 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 102786873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).