2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine

C15H9N9S3 — CID 101470685

IUPAC2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine
SMILESc1cnc(Sc2nc(Sc3ncccn3)nc(Sc3ncccn3)n2)nc1
InChIInChI=1S/C15H9N9S3/c1-4-16-10(17-5-1)25-13-22-14(26-11-18-6-2-7-19-11)24-15(23-13)27-12-20-8-3-9-21-12/h1-9H
InChIKeyNIBISFFQUPKYCV-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.70
Rot. Bonds6

About 2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine

2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine (PubChem CID 101470685) has the molecular formula C15H9N9S3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine
PubChem CID101470685
Molecular FormulaC15H9N9S3
Molecular Weight411.50 g/mol
Exact Mass411.01
IUPAC Name2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine
SMILESc1cnc(Sc2nc(Sc3ncccn3)nc(Sc3ncccn3)n2)nc1
InChIInChI=1S/C15H9N9S3/c1-4-16-10(17-5-1)25-13-22-14(26-11-18-6-2-7-19-11)24-15(23-13)27-12-20-8-3-9-21-12/h1-9H
InChIKeyNIBISFFQUPKYCV-UHFFFAOYSA-N
XLogP2.70
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

2-pyrimidin-2-ylsulfanylpyrimidine
CID 13357482
2-pyridin-4-ylsulfanylpyrimidine
CID 118723746
(4-pyrazol-1-yl-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl)hydrazine
CID 80925697
N-ethyl-4-propoxy-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-amine
CID 80887898
(4-propoxy-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl)hydrazine
CID 80924638
(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazine
CID 80924900
2-(2-fluorophenyl)sulfanylpyrimidine
CID 91491747
(6-pyrimidin-2-ylsulfanyl-2-pyridinyl)methanamine
CID 64589576
N-ethyl-4-propan-2-yloxy-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-amine
CID 80887629
3-pyrimidin-2-ylsulfanylaniline
CID 56828586
3-methyl-2-pyrimidin-2-ylsulfanylquinoline
CID 11837538
(1R)-1-(2-pyrimidin-2-ylsulfanylphenyl)ethanol
CID 78952097

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine (CID 101470685) is 2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine is c1cnc(Sc2nc(Sc3ncccn3)nc(Sc3ncccn3)n2)nc1.
What is the InChIKey of 2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine?
The InChIKey is NIBISFFQUPKYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N9S3/c1-4-16-10(17-5-1)25-13-22-14(26-11-18-6-2-7-19-11)24-15(23-13)27-12-20-8-3-9-21-12/h1-9H.
What are the key properties of 2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine?
2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine has a molecular weight of 411.50 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine is sourced from PubChem (CID 101470685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).