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

C13H19Cl2F3N6O2 — CID 88630998

IUPACmethyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\CCCC(=O)OC)c1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H17F3N6O2.2ClH/c1-24-10(23)4-2-3-8(17)11-19-6-5-9(21-11)22-12(18)20-7-13(14,15)16;;/h5-6,17H,2-4,7H2,1H3,(H3,18,19,20,21,22);2*1H/b17-8+;;
InChIKeyHHEOYOPGBSUPNI-JUEUMZLJSA-N
MW419.24 g/mol
LogP2.32
Rot. Bonds7

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

methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride (PubChem CID 88630998) has the molecular formula C13H19Cl2F3N6O2 and a molecular weight of 419.24 g/mol. Its IUPAC name is methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride
PubChem CID88630998
Molecular FormulaC13H19Cl2F3N6O2
Molecular Weight419.24 g/mol
Exact Mass418.09
IUPAC Namemethyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\CCCC(=O)OC)c1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H17F3N6O2.2ClH/c1-24-10(23)4-2-3-8(17)11-19-6-5-9(21-11)22-12(18)20-7-13(14,15)16;;/h5-6,17H,2-4,7H2,1H3,(H3,18,19,20,21,22);2*1H/b17-8+;;
InChIKeyHHEOYOPGBSUPNI-JUEUMZLJSA-N
XLogP2.32
TPSA126.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride?
The IUPAC name of methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride (CID 88630998) is methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride.
What is the SMILES notation for methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride?
The canonical SMILES for methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride is Cl.Cl.[H]/N=C(\CCCC(=O)OC)c1nccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride?
The InChIKey is HHEOYOPGBSUPNI-JUEUMZLJSA-N. The full InChI is InChI=1S/C13H17F3N6O2.2ClH/c1-24-10(23)4-2-3-8(17)11-19-6-5-9(21-11)22-12(18)20-7-13(14,15)16;;/h5-6,17H,2-4,7H2,1H3,(H3,18,19,20,21,22);2*1H/b17-8+;;.
What are the key properties of methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride?
methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride has a molecular weight of 419.24 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride is sourced from PubChem (CID 88630998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).