6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine

C21H14ClF8N5O2 — CID 25259388

IUPAC6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESFC(F)C(F)(F)Oc1ccc(Nc2cc(Cl)nc(N/N=C/c3cccc(OC(F)(F)C(F)F)c3)n2)cc1
InChIInChI=1S/C21H14ClF8N5O2/c22-15-9-16(32-12-4-6-13(7-5-12)36-20(27,28)17(23)24)34-19(33-15)35-31-10-11-2-1-3-14(8-11)37-21(29,30)18(25)26/h1-10,17-18H,(H2,32,33,34,35)/b31-10+
InChIKeyFPIFBRIBWZXXLI-VNTWQREPSA-N
MW555.81 g/mol
LogP6.79
Rot. Bonds11

About 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine

6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine (PubChem CID 25259388) has the molecular formula C21H14ClF8N5O2 and a molecular weight of 555.81 g/mol. Its IUPAC name is 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
PubChem CID25259388
Molecular FormulaC21H14ClF8N5O2
Molecular Weight555.81 g/mol
Exact Mass555.07
IUPAC Name6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESFC(F)C(F)(F)Oc1ccc(Nc2cc(Cl)nc(N/N=C/c3cccc(OC(F)(F)C(F)F)c3)n2)cc1
InChIInChI=1S/C21H14ClF8N5O2/c22-15-9-16(32-12-4-6-13(7-5-12)36-20(27,28)17(23)24)34-19(33-15)35-31-10-11-2-1-3-14(8-11)37-21(29,30)18(25)26/h1-10,17-18H,(H2,32,33,34,35)/b31-10+
InChIKeyFPIFBRIBWZXXLI-VNTWQREPSA-N
XLogP6.79
TPSA80.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.81
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine (CID 25259388) is 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine is FC(F)C(F)(F)Oc1ccc(Nc2cc(Cl)nc(N/N=C/c3cccc(OC(F)(F)C(F)F)c3)n2)cc1.
What is the InChIKey of 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is FPIFBRIBWZXXLI-VNTWQREPSA-N. The full InChI is InChI=1S/C21H14ClF8N5O2/c22-15-9-16(32-12-4-6-13(7-5-12)36-20(27,28)17(23)24)34-19(33-15)35-31-10-11-2-1-3-14(8-11)37-21(29,30)18(25)26/h1-10,17-18H,(H2,32,33,34,35)/b31-10+.
What are the key properties of 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 555.81 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 25259388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).