(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate

C9H8Cl2N8O2S — CID 21303862

IUPAC(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCNc1nc(Cl)nc(SCC(=O)Oc2nc(N)nc(Cl)n2)n1
InChIInChI=1S/C9H8Cl2N8O2S/c1-13-7-15-5(11)17-9(19-7)22-2-3(20)21-8-16-4(10)14-6(12)18-8/h2H2,1H3,(H2,12,14,16,18)(H,13,15,17,19)
InChIKeyLDILUIXHSDFYMC-UHFFFAOYSA-N
MW363.19 g/mol
LogP0.69
Rot. Bonds5

About (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate

(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (PubChem CID 21303862) has the molecular formula C9H8Cl2N8O2S and a molecular weight of 363.19 g/mol. Its IUPAC name is (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
PubChem CID21303862
Molecular FormulaC9H8Cl2N8O2S
Molecular Weight363.19 g/mol
Exact Mass361.99
IUPAC Name(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCNc1nc(Cl)nc(SCC(=O)Oc2nc(N)nc(Cl)n2)n1
InChIInChI=1S/C9H8Cl2N8O2S/c1-13-7-15-5(11)17-9(19-7)22-2-3(20)21-8-16-4(10)14-6(12)18-8/h2H2,1H3,(H2,12,14,16,18)(H,13,15,17,19)
InChIKeyLDILUIXHSDFYMC-UHFFFAOYSA-N
XLogP0.69
TPSA141.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.19
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 114235169
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid
CID 21339614
methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 80885429
(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]acetate
CID 142028834
methyl 2-[[4-(methylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 80886259
ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate
CID 55125151
4-tert-butylsulfanyl-6-chloro-N-methyl-1,3,5-triazin-2-amine
CID 80887039
4-chloro-N-methyl-6-(2-methylbutylsulfanyl)-1,3,5-triazin-2-amine
CID 107765701
4-chloro-N-methyl-6-octylsulfanyl-1,3,5-triazin-2-amine
CID 167281206
2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 59039656
methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate
CID 80885528
ethyl 2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]acetate
CID 80923874

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The IUPAC name of (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (CID 21303862) is (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.
What is the SMILES notation for (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The canonical SMILES for (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is CNc1nc(Cl)nc(SCC(=O)Oc2nc(N)nc(Cl)n2)n1.
What is the InChIKey of (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The InChIKey is LDILUIXHSDFYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N8O2S/c1-13-7-15-5(11)17-9(19-7)22-2-3(20)21-8-16-4(10)14-6(12)18-8/h2H2,1H3,(H2,12,14,16,18)(H,13,15,17,19).
What are the key properties of (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
(4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate has a molecular weight of 363.19 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-chloro-1,3,5-triazin-2-yl) 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 21303862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).