(E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine

C21H16ClF4N3O4S — CID 87587023

IUPAC(E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine
SMILESC/C(CS(C)(=O)=O)=N\C(Cl)c1cnc(Oc2ccc(F)cc2F)nc1Oc1ccc(F)cc1F
InChIInChI=1S/C21H16ClF4N3O4S/c1-11(10-34(2,30)31)28-19(22)14-9-27-21(33-18-6-4-13(24)8-16(18)26)29-20(14)32-17-5-3-12(23)7-15(17)25/h3-9,19H,10H2,1-2H3/b28-11+
InChIKeyUMHPDFVMRVFBMM-IPBVOBEMSA-N
MW517.89 g/mol
LogP5.36
Rot. Bonds8

About (E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine

(E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine (PubChem CID 87587023) has the molecular formula C21H16ClF4N3O4S and a molecular weight of 517.89 g/mol. Its IUPAC name is (E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine.

Molecular Properties

Compound Name(E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine
PubChem CID87587023
Molecular FormulaC21H16ClF4N3O4S
Molecular Weight517.89 g/mol
Exact Mass517.05
IUPAC Name(E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine
SMILESC/C(CS(C)(=O)=O)=N\C(Cl)c1cnc(Oc2ccc(F)cc2F)nc1Oc1ccc(F)cc1F
InChIInChI=1S/C21H16ClF4N3O4S/c1-11(10-34(2,30)31)28-19(22)14-9-27-21(33-18-6-4-13(24)8-16(18)26)29-20(14)32-17-5-3-12(23)7-15(17)25/h3-9,19H,10H2,1-2H3/b28-11+
InChIKeyUMHPDFVMRVFBMM-IPBVOBEMSA-N
XLogP5.36
TPSA90.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.89
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine?
The IUPAC name of (E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine (CID 87587023) is (E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine.
What is the SMILES notation for (E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine?
The canonical SMILES for (E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine is C/C(CS(C)(=O)=O)=N\C(Cl)c1cnc(Oc2ccc(F)cc2F)nc1Oc1ccc(F)cc1F.
What is the InChIKey of (E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine?
The InChIKey is UMHPDFVMRVFBMM-IPBVOBEMSA-N. The full InChI is InChI=1S/C21H16ClF4N3O4S/c1-11(10-34(2,30)31)28-19(22)14-9-27-21(33-18-6-4-13(24)8-16(18)26)29-20(14)32-17-5-3-12(23)7-15(17)25/h3-9,19H,10H2,1-2H3/b28-11+.
What are the key properties of (E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine?
(E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine has a molecular weight of 517.89 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-chloromethyl]-1-methylsulfonylpropan-2-imine is sourced from PubChem (CID 87587023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).