2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid

C15H25N5O6 — CID 17448511

IUPAC2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid
SMILESCC(C)CN1CCN(c2nn(C)c(=O)n(C)c2=O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H23N5O2.C2H2O4/c1-10(2)9-17-5-7-18(8-6-17)11-12(19)15(3)13(20)16(4)14-11;3-1(4)2(5)6/h10H,5-9H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyZRAWCMVZADNGBQ-UHFFFAOYSA-N
MW371.39 g/mol
LogP-1.59
Rot. Bonds3

About 2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid

2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid (PubChem CID 17448511) has the molecular formula C15H25N5O6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid
PubChem CID17448511
Molecular FormulaC15H25N5O6
Molecular Weight371.39 g/mol
Exact Mass371.18
IUPAC Name2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid
SMILESCC(C)CN1CCN(c2nn(C)c(=O)n(C)c2=O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H23N5O2.C2H2O4/c1-10(2)9-17-5-7-18(8-6-17)11-12(19)15(3)13(20)16(4)14-11;3-1(4)2(5)6/h10H,5-9H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyZRAWCMVZADNGBQ-UHFFFAOYSA-N
XLogP-1.59
TPSA137.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid?
The IUPAC name of 2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid (CID 17448511) is 2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid.
What is the SMILES notation for 2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid?
The canonical SMILES for 2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid is CC(C)CN1CCN(c2nn(C)c(=O)n(C)c2=O)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid?
The InChIKey is ZRAWCMVZADNGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2.C2H2O4/c1-10(2)9-17-5-7-18(8-6-17)11-12(19)15(3)13(20)16(4)14-11;3-1(4)2(5)6/h10H,5-9H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid?
2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid has a molecular weight of 371.39 g/mol, XLogP of -1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[4-(2-methylpropyl)piperazin-1-yl]-1,2,4-triazine-3,5-dione;oxalic acid is sourced from PubChem (CID 17448511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).