2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine

C9H11ClN8S — CID 62867570

IUPAC2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine
SMILESCN(C)c1nc(Cl)nc(Sc2nc(N)cc(N)n2)n1
InChIInChI=1S/C9H11ClN8S/c1-18(2)7-15-6(10)16-9(17-7)19-8-13-4(11)3-5(12)14-8/h3H,1-2H3,(H4,11,12,13,14)
InChIKeyRIFHCYNAJADRKI-UHFFFAOYSA-N
MW298.76 g/mol
LogP0.70
Rot. Bonds3

About 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine

2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine (PubChem CID 62867570) has the molecular formula C9H11ClN8S and a molecular weight of 298.76 g/mol. Its IUPAC name is 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine
PubChem CID62867570
Molecular FormulaC9H11ClN8S
Molecular Weight298.76 g/mol
Exact Mass298.05
IUPAC Name2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine
SMILESCN(C)c1nc(Cl)nc(Sc2nc(N)cc(N)n2)n1
InChIInChI=1S/C9H11ClN8S/c1-18(2)7-15-6(10)16-9(17-7)19-8-13-4(11)3-5(12)14-8/h3H,1-2H3,(H4,11,12,13,14)
InChIKeyRIFHCYNAJADRKI-UHFFFAOYSA-N
XLogP0.70
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine (CID 62867570) is 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine is CN(C)c1nc(Cl)nc(Sc2nc(N)cc(N)n2)n1.
What is the InChIKey of 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine?
The InChIKey is RIFHCYNAJADRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN8S/c1-18(2)7-15-6(10)16-9(17-7)19-8-13-4(11)3-5(12)14-8/h3H,1-2H3,(H4,11,12,13,14).
What are the key properties of 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine?
2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine has a molecular weight of 298.76 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 62867570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).