methyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate

C14H18F3N7O — CID 21279765

IUPACmethyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate
SMILESCO/C(CCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)=N\C#N
InChIInChI=1S/C14H18F3N7O/c1-25-12(22-9-18)5-3-2-4-10-20-7-6-11(23-10)24-13(19)21-8-14(15,16)17/h6-7H,2-5,8H2,1H3,(H3,19,20,21,23,24)/b22-12-
InChIKeyRJZLOHISKPGENW-UUYOSTAYSA-N
MW357.34 g/mol
LogP2.00
Rot. Bonds7

About methyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate

methyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate (PubChem CID 21279765) has the molecular formula C14H18F3N7O and a molecular weight of 357.34 g/mol. Its IUPAC name is methyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate.

Molecular Properties

Compound Namemethyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate
PubChem CID21279765
Molecular FormulaC14H18F3N7O
Molecular Weight357.34 g/mol
Exact Mass357.15
IUPAC Namemethyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate
SMILESCO/C(CCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)=N\C#N
InChIInChI=1S/C14H18F3N7O/c1-25-12(22-9-18)5-3-2-4-10-20-7-6-11(23-10)24-13(19)21-8-14(15,16)17/h6-7H,2-5,8H2,1H3,(H3,19,20,21,23,24)/b22-12-
InChIKeyRJZLOHISKPGENW-UUYOSTAYSA-N
XLogP2.00
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 methyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate?
The IUPAC name of methyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate (CID 21279765) is methyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate.
What is the SMILES notation for methyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate?
The canonical SMILES for methyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate is CO/C(CCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)=N\C#N.
What is the InChIKey of methyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate?
The InChIKey is RJZLOHISKPGENW-UUYOSTAYSA-N. The full InChI is InChI=1S/C14H18F3N7O/c1-25-12(22-9-18)5-3-2-4-10-20-7-6-11(23-10)24-13(19)21-8-14(15,16)17/h6-7H,2-5,8H2,1H3,(H3,19,20,21,23,24)/b22-12-.
What are the key properties of methyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate?
methyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate has a molecular weight of 357.34 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate is sourced from PubChem (CID 21279765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).