5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H18N6O — CID 56696546

IUPAC5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc[nH]n2c(=O)c1CN1CCN(C)CC1
InChIInChI=1S/C12H18N6O/c1-9-10(7-17-5-3-16(2)4-6-17)11(19)18-12(15-9)13-8-14-18/h8H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyMSDDIBWSMJOHLT-UHFFFAOYSA-N
MW262.32 g/mol
LogP-0.53
Rot. Bonds2

About 5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 56696546) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID56696546
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc[nH]n2c(=O)c1CN1CCN(C)CC1
InChIInChI=1S/C12H18N6O/c1-9-10(7-17-5-3-16(2)4-6-17)11(19)18-12(15-9)13-8-14-18/h8H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyMSDDIBWSMJOHLT-UHFFFAOYSA-N
XLogP-0.53
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 56696546) is 5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc[nH]n2c(=O)c1CN1CCN(C)CC1.
What is the InChIKey of 5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MSDDIBWSMJOHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-9-10(7-17-5-3-16(2)4-6-17)11(19)18-12(15-9)13-8-14-18/h8H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 262.32 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 56696546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).