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

C13H17F3N6O2S — CID 70393763

IUPACmethyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate
SMILES[H]/N=C(\CCCC(=O)OC)Sc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H17F3N6O2S/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+
InChIKeyIVNMUWNPVPWJDE-CAOOACKPSA-N
MW378.38 g/mol
LogP2.18
Rot. Bonds7

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

methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate (PubChem CID 70393763) has the molecular formula C13H17F3N6O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate
PubChem CID70393763
Molecular FormulaC13H17F3N6O2S
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Namemethyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate
SMILES[H]/N=C(\CCCC(=O)OC)Sc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H17F3N6O2S/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+
InChIKeyIVNMUWNPVPWJDE-CAOOACKPSA-N
XLogP2.18
TPSA126.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.18
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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Related Compounds

Ethyl [(4-aminopyrimidin-2-yl)sulfanyl]acetate
CID 69453465
N-methyl-4-[4-(2-[2,2,2-trifluoroethyl]guanidino)pyrimid-2-ylthio]butyramide
CID 13883781
N-methyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanamide
CID 13883784
4-[4-(2-[2,2,2-Trifluoroethyl]guanidino)pyrimid-2-ylthio]butyramide
CID 13883806
5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanamide
CID 13883807
6-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylhexanamide
CID 13883808
Ethyl 4-[4-(3-[2,2,2-trifluoroethyl]thioureido)pyrimid-2-ylthio]butyrate
CID 20202782
ethyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate
CID 20202816
Ethyl 4-[4-(2-[2,2,2-trifluoroethyl]guanidino)pyrimid-2-ylthio]butyrate
CID 20202857
4-[4-(2-[2,2,2-Trifluoroethyl]guanidino)pyrimid-2-ylthio]butyric acid
CID 20202859
ethyl 2-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpropylcarbamoylamino]acetate
CID 20246939
methyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate
CID 21279794

Frequently Asked Questions

What is the IUPAC name of methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate?
The IUPAC name of methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate (CID 70393763) is methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate.
What is the SMILES notation for methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate?
The canonical SMILES for methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate is [H]/N=C(\CCCC(=O)OC)Sc1nccc(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]sulfanylpentanoate?
The InChIKey is IVNMUWNPVPWJDE-CAOOACKPSA-N. The full InChI is InChI=1S/C13H17F3N6O2S/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]sulfanylpentanoate?
methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate has a molecular weight of 378.38 g/mol, XLogP of 2.18, 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]sulfanylpentanoate is sourced from PubChem (CID 70393763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).