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

C13H17F6N7S — CID 21279829

IUPACN'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide
SMILESN/C(CCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1)=N\CC(F)(F)F
InChIInChI=1S/C13H17F6N7S/c14-12(15,16)6-23-8(20)2-1-5-27-11-22-4-3-9(26-11)25-10(21)24-7-13(17,18)19/h3-4H,1-2,5-7H2,(H2,20,23)(H3,21,22,24,25,26)
InChIKeyWADUSYRHDGUZQY-UHFFFAOYSA-N
MW417.38 g/mol
LogP2.56
Rot. Bonds8

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

N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide (PubChem CID 21279829) has the molecular formula C13H17F6N7S and a molecular weight of 417.38 g/mol. Its IUPAC name is N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide.

Molecular Properties

Compound NameN'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide
PubChem CID21279829
Molecular FormulaC13H17F6N7S
Molecular Weight417.38 g/mol
Exact Mass417.12
IUPAC NameN'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide
SMILESN/C(CCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1)=N\CC(F)(F)F
InChIInChI=1S/C13H17F6N7S/c14-12(15,16)6-23-8(20)2-1-5-27-11-22-4-3-9(26-11)25-10(21)24-7-13(17,18)19/h3-4H,1-2,5-7H2,(H2,20,23)(H3,21,22,24,25,26)
InChIKeyWADUSYRHDGUZQY-UHFFFAOYSA-N
XLogP2.56
TPSA114.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide?
The IUPAC name of N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide (CID 21279829) is N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide.
What is the SMILES notation for N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide?
The canonical SMILES for N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide is N/C(CCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1)=N\CC(F)(F)F.
What is the InChIKey of N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide?
The InChIKey is WADUSYRHDGUZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F6N7S/c14-12(15,16)6-23-8(20)2-1-5-27-11-22-4-3-9(26-11)25-10(21)24-7-13(17,18)19/h3-4H,1-2,5-7H2,(H2,20,23)(H3,21,22,24,25,26).
What are the key properties of N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide?
N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide has a molecular weight of 417.38 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide is sourced from PubChem (CID 21279829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).