1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C14H19F3N8O3S — CID 70463507

IUPAC1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCS(=O)(=O)Nc1nccn1CCCOc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C14H19F3N8O3S/c1-29(26,27)24-12-19-5-7-25(12)6-2-8-28-13-20-4-3-10(23-13)22-11(18)21-9-14(15,16)17/h3-5,7H,2,6,8-9H2,1H3,(H,19,24)(H3,18,20,21,22,23)
InChIKeyBFHYNRGIVOFRRM-UHFFFAOYSA-N
MW436.42 g/mol
LogP0.80
Rot. Bonds9

About 1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 70463507) has the molecular formula C14H19F3N8O3S and a molecular weight of 436.42 g/mol. Its IUPAC name is 1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID70463507
Molecular FormulaC14H19F3N8O3S
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCS(=O)(=O)Nc1nccn1CCCOc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C14H19F3N8O3S/c1-29(26,27)24-12-19-5-7-25(12)6-2-8-28-13-20-4-3-10(23-13)22-11(18)21-9-14(15,16)17/h3-5,7H,2,6,8-9H2,1H3,(H,19,24)(H3,18,20,21,22,23)
InChIKeyBFHYNRGIVOFRRM-UHFFFAOYSA-N
XLogP0.80
TPSA149.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 70463507) is 1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is CS(=O)(=O)Nc1nccn1CCCOc1nccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is BFHYNRGIVOFRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N8O3S/c1-29(26,27)24-12-19-5-7-25(12)6-2-8-28-13-20-4-3-10(23-13)22-11(18)21-9-14(15,16)17/h3-5,7H,2,6,8-9H2,1H3,(H,19,24)(H3,18,20,21,22,23).
What are the key properties of 1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 436.42 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(methanesulfonamido)imidazol-1-yl]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 70463507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).