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

C13H17F3N6O3 — CID 70393672

IUPACmethyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypentanoate
SMILES[H]/N=C(\CCCC(=O)OC)Oc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H17F3N6O3/c1-24-10(23)4-2-3-8(17)25-12-19-6-5-9(22-12)21-11(18)20-7-13(14,15)16/h5-6,17H,2-4,7H2,1H3,(H3,18,19,20,21,22)/b17-8+
InChIKeyYAEIABUAKPTGNP-CAOOACKPSA-N
MW362.31 g/mol
LogP1.46
Rot. Bonds7

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

methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypentanoate (PubChem CID 70393672) has the molecular formula C13H17F3N6O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypentanoate.

Molecular Properties

Compound Namemethyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypentanoate
PubChem CID70393672
Molecular FormulaC13H17F3N6O3
Molecular Weight362.31 g/mol
Exact Mass362.13
IUPAC Namemethyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypentanoate
SMILES[H]/N=C(\CCCC(=O)OC)Oc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H17F3N6O3/c1-24-10(23)4-2-3-8(17)25-12-19-6-5-9(22-12)21-11(18)20-7-13(14,15)16/h5-6,17H,2-4,7H2,1H3,(H3,18,19,20,21,22)/b17-8+
InChIKeyYAEIABUAKPTGNP-CAOOACKPSA-N
XLogP1.46
TPSA135.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]oxypentanoate?
The IUPAC name of methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypentanoate (CID 70393672) is methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypentanoate.
What is the SMILES notation for methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypentanoate?
The canonical SMILES for methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypentanoate is [H]/N=C(\CCCC(=O)OC)Oc1nccc(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]oxypentanoate?
The InChIKey is YAEIABUAKPTGNP-CAOOACKPSA-N. The full InChI is InChI=1S/C13H17F3N6O3/c1-24-10(23)4-2-3-8(17)25-12-19-6-5-9(22-12)21-11(18)20-7-13(14,15)16/h5-6,17H,2-4,7H2,1H3,(H3,18,19,20,21,22)/b17-8+.
What are the key properties of methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypentanoate?
methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypentanoate has a molecular weight of 362.31 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]oxypentanoate is sourced from PubChem (CID 70393672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).