7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H19N5O2 — CID 102635915

IUPAC7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(C)C2CCCCC2O)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H19N5O2/c1-8-14-11(7-12-15-16-13(20)18(8)12)17(2)9-5-3-4-6-10(9)19/h7,9-10,19H,3-6H2,1-2H3,(H,16,20)
InChIKeyGCMZQZUDTXUFQP-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.47
Rot. Bonds2

About 7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 102635915) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID102635915
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(C)C2CCCCC2O)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H19N5O2/c1-8-14-11(7-12-15-16-13(20)18(8)12)17(2)9-5-3-4-6-10(9)19/h7,9-10,19H,3-6H2,1-2H3,(H,16,20)
InChIKeyGCMZQZUDTXUFQP-UHFFFAOYSA-N
XLogP0.47
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 102635915) is 7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N(C)C2CCCCC2O)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is GCMZQZUDTXUFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-8-14-11(7-12-15-16-13(20)18(8)12)17(2)9-5-3-4-6-10(9)19/h7,9-10,19H,3-6H2,1-2H3,(H,16,20).
What are the key properties of 7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 277.33 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxycyclohexyl)-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 102635915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).