methyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate

C8H8F4N4O3 — CID 54453738

IUPACmethyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate
SMILESCOC(N)=Nc1nc(OC(F)F)cc(OC(F)F)n1
InChIInChI=1S/C8H8F4N4O3/c1-17-7(13)16-8-14-3(18-5(9)10)2-4(15-8)19-6(11)12/h2,5-6H,1H3,(H2,13,14,15,16)
InChIKeyWWSRCKOODVJFBZ-UHFFFAOYSA-N
MW284.17 g/mol
LogP1.27
Rot. Bonds5

About methyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate

methyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate (PubChem CID 54453738) has the molecular formula C8H8F4N4O3 and a molecular weight of 284.17 g/mol. Its IUPAC name is methyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate
PubChem CID54453738
Molecular FormulaC8H8F4N4O3
Molecular Weight284.17 g/mol
Exact Mass284.05
IUPAC Namemethyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate
SMILESCOC(N)=Nc1nc(OC(F)F)cc(OC(F)F)n1
InChIInChI=1S/C8H8F4N4O3/c1-17-7(13)16-8-14-3(18-5(9)10)2-4(15-8)19-6(11)12/h2,5-6H,1H3,(H2,13,14,15,16)
InChIKeyWWSRCKOODVJFBZ-UHFFFAOYSA-N
XLogP1.27
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 51.27
H-Bond Donors ≤ 51
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 N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate?
The IUPAC name of methyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate (CID 54453738) is methyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate.
What is the SMILES notation for methyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate?
The canonical SMILES for methyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate is COC(N)=Nc1nc(OC(F)F)cc(OC(F)F)n1.
What is the InChIKey of methyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate?
The InChIKey is WWSRCKOODVJFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N4O3/c1-17-7(13)16-8-14-3(18-5(9)10)2-4(15-8)19-6(11)12/h2,5-6H,1H3,(H2,13,14,15,16).
What are the key properties of methyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate?
methyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate has a molecular weight of 284.17 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamimidate is sourced from PubChem (CID 54453738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).