1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine

C13H20BrF3N8O2S2 — CID 21298775

IUPAC1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine
SMILESC/N=C(/NCCCSc1ncc(Br)c(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O
InChIInChI=1S/C13H20BrF3N8O2S2/c1-19-11(25-29(2,26)27)20-4-3-5-28-12-21-6-8(14)9(24-12)23-10(18)22-7-13(15,16)17/h6H,3-5,7H2,1-2H3,(H2,19,20,25)(H3,18,21,22,23,24)
InChIKeyMKNIXDHTOGJMCP-UHFFFAOYSA-N
MW521.39 g/mol
LogP1.13
Rot. Bonds8

About 1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine

1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine (PubChem CID 21298775) has the molecular formula C13H20BrF3N8O2S2 and a molecular weight of 521.39 g/mol. Its IUPAC name is 1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine.

Molecular Properties

Compound Name1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine
PubChem CID21298775
Molecular FormulaC13H20BrF3N8O2S2
Molecular Weight521.39 g/mol
Exact Mass520.03
IUPAC Name1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine
SMILESC/N=C(/NCCCSc1ncc(Br)c(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O
InChIInChI=1S/C13H20BrF3N8O2S2/c1-19-11(25-29(2,26)27)20-4-3-5-28-12-21-6-8(14)9(24-12)23-10(18)22-7-13(15,16)17/h6H,3-5,7H2,1-2H3,(H2,19,20,25)(H3,18,21,22,23,24)
InChIKeyMKNIXDHTOGJMCP-UHFFFAOYSA-N
XLogP1.13
TPSA146.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.39
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine?
The IUPAC name of 1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine (CID 21298775) is 1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine.
What is the SMILES notation for 1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine?
The canonical SMILES for 1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine is C/N=C(/NCCCSc1ncc(Br)c(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O.
What is the InChIKey of 1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine?
The InChIKey is MKNIXDHTOGJMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrF3N8O2S2/c1-19-11(25-29(2,26)27)20-4-3-5-28-12-21-6-8(14)9(24-12)23-10(18)22-7-13(15,16)17/h6H,3-5,7H2,1-2H3,(H2,19,20,25)(H3,18,21,22,23,24).
What are the key properties of 1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine?
1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine has a molecular weight of 521.39 g/mol, XLogP of 1.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-bromo-4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropyl]-2-methyl-3-methylsulfonylguanidine is sourced from PubChem (CID 21298775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).