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

C12H18N6O — CID 114697378

IUPAC5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC2(C)CCNCC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H18N6O/c1-8-14-9(7-10-16-17-11(19)18(8)10)15-12(2)3-5-13-6-4-12/h7,13,15H,3-6H2,1-2H3,(H,17,19)
InChIKeyUVAMKOWGESWZPM-UHFFFAOYSA-N
MW262.32 g/mol
LogP0.28
Rot. Bonds2

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

5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 114697378) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID114697378
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC2(C)CCNCC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H18N6O/c1-8-14-9(7-10-16-17-11(19)18(8)10)15-12(2)3-5-13-6-4-12/h7,13,15H,3-6H2,1-2H3,(H,17,19)
InChIKeyUVAMKOWGESWZPM-UHFFFAOYSA-N
XLogP0.28
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 114697378) is 5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NC2(C)CCNCC2)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is UVAMKOWGESWZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-8-14-9(7-10-16-17-11(19)18(8)10)15-12(2)3-5-13-6-4-12/h7,13,15H,3-6H2,1-2H3,(H,17,19).
What are the key properties of 5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 262.32 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 114697378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).