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

C12H18N4O4 — CID 63042582

IUPAC3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1nc(NC2CCCC(C(=O)O)C2)c(=O)n(C)c1=O
InChIInChI=1S/C12H18N4O4/c1-15-10(17)9(14-16(2)12(15)20)13-8-5-3-4-7(6-8)11(18)19/h7-8H,3-6H2,1-2H3,(H,13,14)(H,18,19)
InChIKeyLBFQUEDQIJOFJK-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.47
Rot. Bonds3

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

3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 63042582) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID63042582
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1nc(NC2CCCC(C(=O)O)C2)c(=O)n(C)c1=O
InChIInChI=1S/C12H18N4O4/c1-15-10(17)9(14-16(2)12(15)20)13-8-5-3-4-7(6-8)11(18)19/h7-8H,3-6H2,1-2H3,(H,13,14)(H,18,19)
InChIKeyLBFQUEDQIJOFJK-UHFFFAOYSA-N
XLogP-0.47
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

7-[(2,4-Dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid
CID 43646838
2-cyclohexyl-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetic acid
CID 54901635
4-[(2,4-Dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid
CID 60809690
2-Cyclohexyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid
CID 61015542
1-[(2,4-Dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 61289760
1-[(2,4-Dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid
CID 61290658
1-[(2,4-Dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291855
2-[1-(2,4-Dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-3-yl]acetic acid
CID 62690085
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid
CID 63042410
4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]heptanoic acid
CID 64344362
6-[(2,4-Dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-4-ethylhexanoic acid
CID 64350834
6-[(2,4-Dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-4-methylhexanoic acid
CID 64365983

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid (CID 63042582) is 3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid is Cn1nc(NC2CCCC(C(=O)O)C2)c(=O)n(C)c1=O.
What is the InChIKey of 3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is LBFQUEDQIJOFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-15-10(17)9(14-16(2)12(15)20)13-8-5-3-4-7(6-8)11(18)19/h7-8H,3-6H2,1-2H3,(H,13,14)(H,18,19).
What are the key properties of 3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid?
3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).