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

C12H17F3N6OS — CID 21279794

IUPACmethyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate
SMILES[H]/N=C(/CCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1)OC
InChIInChI=1S/C12H17F3N6OS/c1-22-8(16)3-2-6-23-11-18-5-4-9(21-11)20-10(17)19-7-12(13,14)15/h4-5,16H,2-3,6-7H2,1H3,(H3,17,18,19,20,21)/b16-8-
InChIKeyXCTSTZRQCVKMBA-PXNMLYILSA-N
MW350.37 g/mol
LogP2.26
Rot. Bonds7

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

methyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate (PubChem CID 21279794) has the molecular formula C12H17F3N6OS and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate.

Molecular Properties

Compound Namemethyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate
PubChem CID21279794
Molecular FormulaC12H17F3N6OS
Molecular Weight350.37 g/mol
Exact Mass350.11
IUPAC Namemethyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate
SMILES[H]/N=C(/CCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1)OC
InChIInChI=1S/C12H17F3N6OS/c1-22-8(16)3-2-6-23-11-18-5-4-9(21-11)20-10(17)19-7-12(13,14)15/h4-5,16H,2-3,6-7H2,1H3,(H3,17,18,19,20,21)/b16-8-
InChIKeyXCTSTZRQCVKMBA-PXNMLYILSA-N
XLogP2.26
TPSA109.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate?
The IUPAC name of methyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate (CID 21279794) is methyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate.
What is the SMILES notation for methyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate?
The canonical SMILES for methyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate is [H]/N=C(/CCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1)OC.
What is the InChIKey of methyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate?
The InChIKey is XCTSTZRQCVKMBA-PXNMLYILSA-N. The full InChI is InChI=1S/C12H17F3N6OS/c1-22-8(16)3-2-6-23-11-18-5-4-9(21-11)20-10(17)19-7-12(13,14)15/h4-5,16H,2-3,6-7H2,1H3,(H3,17,18,19,20,21)/b16-8-.
What are the key properties of methyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate?
methyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate has a molecular weight of 350.37 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidate is sourced from PubChem (CID 21279794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).