2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine

C14H23F3N8O2S — CID 21298834

IUPAC2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine
SMILESC/N=C(/NCCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O
InChIInChI=1S/C14H23F3N8O2S/c1-19-13(25-28(2,26)27)21-7-4-3-5-10-20-8-6-11(23-10)24-12(18)22-9-14(15,16)17/h6,8H,3-5,7,9H2,1-2H3,(H2,19,21,25)(H3,18,20,22,23,24)
InChIKeyBFHZIFZEOGTHQK-UHFFFAOYSA-N
MW424.45 g/mol
LogP0.21
Rot. Bonds8

About 2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine

2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine (PubChem CID 21298834) has the molecular formula C14H23F3N8O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine
PubChem CID21298834
Molecular FormulaC14H23F3N8O2S
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine
SMILESC/N=C(/NCCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O
InChIInChI=1S/C14H23F3N8O2S/c1-19-13(25-28(2,26)27)21-7-4-3-5-10-20-8-6-11(23-10)24-12(18)22-9-14(15,16)17/h6,8H,3-5,7,9H2,1-2H3,(H2,19,21,25)(H3,18,20,22,23,24)
InChIKeyBFHZIFZEOGTHQK-UHFFFAOYSA-N
XLogP0.21
TPSA146.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine?
The IUPAC name of 2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine (CID 21298834) is 2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine.
What is the SMILES notation for 2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine?
The canonical SMILES for 2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine is C/N=C(/NCCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O.
What is the InChIKey of 2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine?
The InChIKey is BFHZIFZEOGTHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N8O2S/c1-19-13(25-28(2,26)27)21-7-4-3-5-10-20-8-6-11(23-10)24-12(18)22-9-14(15,16)17/h6,8H,3-5,7,9H2,1-2H3,(H2,19,21,25)(H3,18,20,22,23,24).
What are the key properties of 2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine?
2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine has a molecular weight of 424.45 g/mol, XLogP of 0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine is sourced from PubChem (CID 21298834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).