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

C13H20N6O — CID 66283574

IUPAC7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC2CCCCC2CN)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H20N6O/c1-8-15-11(6-12-17-18-13(20)19(8)12)16-10-5-3-2-4-9(10)7-14/h6,9-10,16H,2-5,7,14H2,1H3,(H,18,20)
InChIKeyNLJKQGXKGSFFOJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.66
Rot. Bonds3

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

7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283574) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283574
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC2CCCCC2CN)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H20N6O/c1-8-15-11(6-12-17-18-13(20)19(8)12)16-10-5-3-2-4-9(10)7-14/h6,9-10,16H,2-5,7,14H2,1H3,(H,18,20)
InChIKeyNLJKQGXKGSFFOJ-UHFFFAOYSA-N
XLogP0.66
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

5-methyl-7-[(2-methylcycloheptyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281419
7-(cyclooctylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283149
7-[(2-hydroxycyclohexyl)methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283172
7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66284154
7-[[1-(aminomethyl)cyclopentyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 115366008
7-[(2-amino-4-ethoxycyclobutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283584
5-methyl-7-(2-methylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281790
7-(1-cyclopropylethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283546
5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283150
5-methyl-7-(1H-pyrazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282773
7-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 115360672
7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283383

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283574) is 7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NC2CCCCC2CN)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is NLJKQGXKGSFFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-8-15-11(6-12-17-18-13(20)19(8)12)16-10-5-3-2-4-9(10)7-14/h6,9-10,16H,2-5,7,14H2,1H3,(H,18,20).
What are the key properties of 7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 276.34 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(aminomethyl)cyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).