hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate

C11H16F3N7O2S — CID 70472447

IUPAChydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate
SMILESNNOC(=O)CCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H16F3N7O2S/c12-11(13,14)6-18-9(15)19-7-3-4-17-10(20-7)24-5-1-2-8(22)23-21-16/h3-4,21H,1-2,5-6,16H2,(H3,15,17,18,19,20)
InChIKeyAAGALFBXNMZMAL-UHFFFAOYSA-N
MW367.36 g/mol
LogP0.56
Rot. Bonds8

About hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate

hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate (PubChem CID 70472447) has the molecular formula C11H16F3N7O2S and a molecular weight of 367.36 g/mol. Its IUPAC name is hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Namehydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate
PubChem CID70472447
Molecular FormulaC11H16F3N7O2S
Molecular Weight367.36 g/mol
Exact Mass367.10
IUPAC Namehydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate
SMILESNNOC(=O)CCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H16F3N7O2S/c12-11(13,14)6-18-9(15)19-7-3-4-17-10(20-7)24-5-1-2-8(22)23-21-16/h3-4,21H,1-2,5-6,16H2,(H3,15,17,18,19,20)
InChIKeyAAGALFBXNMZMAL-UHFFFAOYSA-N
XLogP0.56
TPSA140.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate?
The IUPAC name of hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate (CID 70472447) is hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate.
What is the SMILES notation for hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate?
The canonical SMILES for hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate is NNOC(=O)CCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate?
The InChIKey is AAGALFBXNMZMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N7O2S/c12-11(13,14)6-18-9(15)19-7-3-4-17-10(20-7)24-5-1-2-8(22)23-21-16/h3-4,21H,1-2,5-6,16H2,(H3,15,17,18,19,20).
What are the key properties of hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate?
hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate has a molecular weight of 367.36 g/mol, XLogP of 0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate is sourced from PubChem (CID 70472447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).