[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate

C14H17N7O4S — CID 55458116

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
SMILESCN(C)c1nc(N)nc(COC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)n1
InChIInChI=1S/C14H17N7O4S/c1-20(2)14-17-10(16-13(15)18-14)8-25-12(22)9-3-4-11-19-26(23,24)6-5-21(11)7-9/h3-4,7H,5-6,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyQDXQYNKNZPVIJC-UHFFFAOYSA-N
MW379.40 g/mol
LogP-0.94
Rot. Bonds4

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate (PubChem CID 55458116) has the molecular formula C14H17N7O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
PubChem CID55458116
Molecular FormulaC14H17N7O4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
SMILESCN(C)c1nc(N)nc(COC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)n1
InChIInChI=1S/C14H17N7O4S/c1-20(2)14-17-10(16-13(15)18-14)8-25-12(22)9-3-4-11-19-26(23,24)6-5-21(11)7-9/h3-4,7H,5-6,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyQDXQYNKNZPVIJC-UHFFFAOYSA-N
XLogP-0.94
TPSA143.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate (CID 55458116) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate is CN(C)c1nc(N)nc(COC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)n1.
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
The InChIKey is QDXQYNKNZPVIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O4S/c1-20(2)14-17-10(16-13(15)18-14)8-25-12(22)9-3-4-11-19-26(23,24)6-5-21(11)7-9/h3-4,7H,5-6,8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate has a molecular weight of 379.40 g/mol, XLogP of -0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate is sourced from PubChem (CID 55458116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).