acetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury

C9H15HgN5O3 — CID 146037559

IUPACacetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury
SMILESCC(=O)O[Hg]CC(O)CNc1nc(C)nc(N)n1
InChIInChI=1S/C7H12N5O.C2H4O2.Hg/c1-4(13)3-9-7-11-5(2)10-6(8)12-7;1-2(3)4;/h4,13H,1,3H2,2H3,(H3,8,9,10,11,12);1H3,(H,3,4);/q;;+1/p-1
InChIKeyUBSCYUVIMOFQCR-UHFFFAOYSA-M
MW441.84 g/mol
LogP-0.49
Rot. Bonds6

About acetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury

acetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury (PubChem CID 146037559) has the molecular formula C9H15HgN5O3 and a molecular weight of 441.84 g/mol. Its IUPAC name is acetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury.

Molecular Properties

Compound Nameacetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury
PubChem CID146037559
Molecular FormulaC9H15HgN5O3
Molecular Weight441.84 g/mol
Exact Mass443.09
IUPAC Nameacetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury
SMILESCC(=O)O[Hg]CC(O)CNc1nc(C)nc(N)n1
InChIInChI=1S/C7H12N5O.C2H4O2.Hg/c1-4(13)3-9-7-11-5(2)10-6(8)12-7;1-2(3)4;/h4,13H,1,3H2,2H3,(H3,8,9,10,11,12);1H3,(H,3,4);/q;;+1/p-1
InChIKeyUBSCYUVIMOFQCR-UHFFFAOYSA-M
XLogP-0.49
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-Hydroxyethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]ethanol
CID 22225
(3-((4-Amino-6-methyl-1,3,5-triazin-2-yl)amino)-2-hydroxypropyl)bromomercury
CID 11971880
(3-((4-Amino-6-methyl-1,3,5-triazin-2-yl)amino)-2-hydroxypropyl)chloromercury
CID 11971881
Niosh/OV5471000
CID 146037495
Niosh/OV5570000
CID 146037541
2-[[4-Methyl-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethanol
CID 18724880
3-[(4-Amino-6-methyl-1,3,5-triazin-2-yl)amino]propane-1,2-diol
CID 90392510
3-[[4-[2-Hydroxyethyl(propyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid
CID 163594715
2-[[4-(2-Hydroxyethylamino)-6-propyl-1,3,5-triazin-2-yl]amino]ethanol
CID 163974831
1-[[4-(2-Hydroxypropylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propan-2-ol
CID 33480
2-[(4-Ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol
CID 3044740
1-[(4-Amino-6-methyl-1,3,5-triazin-2-yl)amino]propan-2-ol
CID 130532657

Frequently Asked Questions

What is the IUPAC name of acetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury?
The IUPAC name of acetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury (CID 146037559) is acetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury.
What is the SMILES notation for acetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury?
The canonical SMILES for acetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury is CC(=O)O[Hg]CC(O)CNc1nc(C)nc(N)n1.
What is the InChIKey of acetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury?
The InChIKey is UBSCYUVIMOFQCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12N5O.C2H4O2.Hg/c1-4(13)3-9-7-11-5(2)10-6(8)12-7;1-2(3)4;/h4,13H,1,3H2,2H3,(H3,8,9,10,11,12);1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of acetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury?
acetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury has a molecular weight of 441.84 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-hydroxypropyl]mercury is sourced from PubChem (CID 146037559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).