6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione

C9H14N4O4 — CID 104772365

IUPAC6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione
SMILESCC1(C)OCC(CNc2n[nH]c(=O)[nH]c2=O)O1
InChIInChI=1S/C9H14N4O4/c1-9(2)16-4-5(17-9)3-10-6-7(14)11-8(15)13-12-6/h5H,3-4H2,1-2H3,(H,10,12)(H2,11,13,14,15)
InChIKeyGDDJBGIFHHVBLD-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.98
Rot. Bonds3

About 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione

6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 104772365) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione
PubChem CID104772365
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione
SMILESCC1(C)OCC(CNc2n[nH]c(=O)[nH]c2=O)O1
InChIInChI=1S/C9H14N4O4/c1-9(2)16-4-5(17-9)3-10-6-7(14)11-8(15)13-12-6/h5H,3-4H2,1-2H3,(H,10,12)(H2,11,13,14,15)
InChIKeyGDDJBGIFHHVBLD-UHFFFAOYSA-N
XLogP-0.98
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione (CID 104772365) is 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione is CC1(C)OCC(CNc2n[nH]c(=O)[nH]c2=O)O1.
What is the InChIKey of 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is GDDJBGIFHHVBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-9(2)16-4-5(17-9)3-10-6-7(14)11-8(15)13-12-6/h5H,3-4H2,1-2H3,(H,10,12)(H2,11,13,14,15).
What are the key properties of 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione?
6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 242.23 g/mol, XLogP of -0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 104772365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).