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

C14H16F3N7O2 — CID 88630637

IUPACmethyl 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate
SMILESCOC(=O)CCC/C(=N\C#N)c1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C14H16F3N7O2/c1-26-11(25)4-2-3-9(22-8-18)12-20-6-5-10(23-12)24-13(19)21-7-14(15,16)17/h5-6H,2-4,7H2,1H3,(H3,19,20,21,23,24)/b22-9+
InChIKeyZQTHQCHUWMEYKI-LSFURLLWSA-N
MW371.32 g/mol
LogP1.38
Rot. Bonds7

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

methyl 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate (PubChem CID 88630637) has the molecular formula C14H16F3N7O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is methyl 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate
PubChem CID88630637
Molecular FormulaC14H16F3N7O2
Molecular Weight371.32 g/mol
Exact Mass371.13
IUPAC Namemethyl 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate
SMILESCOC(=O)CCC/C(=N\C#N)c1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C14H16F3N7O2/c1-26-11(25)4-2-3-9(22-8-18)12-20-6-5-10(23-12)24-13(19)21-7-14(15,16)17/h5-6H,2-4,7H2,1H3,(H3,19,20,21,23,24)/b22-9+
InChIKeyZQTHQCHUWMEYKI-LSFURLLWSA-N
XLogP1.38
TPSA138.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate?
The IUPAC name of methyl 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate (CID 88630637) is methyl 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate.
What is the SMILES notation for methyl 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate?
The canonical SMILES for methyl 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate is COC(=O)CCC/C(=N\C#N)c1nccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of methyl 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate?
The InChIKey is ZQTHQCHUWMEYKI-LSFURLLWSA-N. The full InChI is InChI=1S/C14H16F3N7O2/c1-26-11(25)4-2-3-9(22-8-18)12-20-6-5-10(23-12)24-13(19)21-7-14(15,16)17/h5-6H,2-4,7H2,1H3,(H3,19,20,21,23,24)/b22-9+.
What are the key properties of methyl 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate?
methyl 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate has a molecular weight of 371.32 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyanoimino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 88630637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).