1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid

C13H20N4O4 — CID 61291855

IUPAC1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2nn(C)c(=O)n(C)c2=O)(C(=O)O)C1
InChIInChI=1S/C13H20N4O4/c1-8-5-4-6-13(7-8,11(19)20)14-9-10(18)16(2)12(21)17(3)15-9/h8H,4-7H2,1-3H3,(H,14,15)(H,19,20)
InChIKeyBLUOQOAXRZNACC-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.08
Rot. Bonds3

About 1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid

1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 61291855) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID61291855
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2nn(C)c(=O)n(C)c2=O)(C(=O)O)C1
InChIInChI=1S/C13H20N4O4/c1-8-5-4-6-13(7-8,11(19)20)14-9-10(18)16(2)12(21)17(3)15-9/h8H,4-7H2,1-3H3,(H,14,15)(H,19,20)
InChIKeyBLUOQOAXRZNACC-UHFFFAOYSA-N
XLogP-0.08
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 62525326
3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid
CID 61292392
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
CID 60991952
3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 103510492
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
6-[(2,2-dimethylcyclopentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 79839056
1-(tert-butylamino)-3-methylcyclohexane-1-carboxylic acid
CID 82236337
1-(cyclobutylamino)-3-methylcyclohexane-1-carboxylic acid
CID 82237602
3-methyl-1-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 63617216
1-[(6-carbamoyl-2-pyridinyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 64587554
1-[(2-methoxy-2-oxoethyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 114990677
6-(cyclopentylamino)-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 43410478

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid (CID 61291855) is 1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(Nc2nn(C)c(=O)n(C)c2=O)(C(=O)O)C1.
What is the InChIKey of 1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is BLUOQOAXRZNACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-8-5-4-6-13(7-8,11(19)20)14-9-10(18)16(2)12(21)17(3)15-9/h8H,4-7H2,1-3H3,(H,14,15)(H,19,20).
What are the key properties of 1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61291855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).