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

C20H13ClF7N5O2 — CID 25259387

IUPAC6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESFC(F)C(F)(F)Oc1ccc(Nc2cc(Cl)nc(N/N=C/c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H13ClF7N5O2/c21-15-9-16(30-12-3-7-13(8-4-12)34-19(24,25)17(22)23)32-18(31-15)33-29-10-11-1-5-14(6-2-11)35-20(26,27)28/h1-10,17H,(H2,30,31,32,33)/b29-10+
InChIKeyUUZQKZPDOBGAHD-VYVUJPJFSA-N
MW523.80 g/mol
LogP6.45
Rot. Bonds9

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

6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine (PubChem CID 25259387) has the molecular formula C20H13ClF7N5O2 and a molecular weight of 523.80 g/mol. Its IUPAC name is 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
PubChem CID25259387
Molecular FormulaC20H13ClF7N5O2
Molecular Weight523.80 g/mol
Exact Mass523.06
IUPAC Name6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESFC(F)C(F)(F)Oc1ccc(Nc2cc(Cl)nc(N/N=C/c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H13ClF7N5O2/c21-15-9-16(30-12-3-7-13(8-4-12)34-19(24,25)17(22)23)32-18(31-15)33-29-10-11-1-5-14(6-2-11)35-20(26,27)28/h1-10,17H,(H2,30,31,32,33)/b29-10+
InChIKeyUUZQKZPDOBGAHD-VYVUJPJFSA-N
XLogP6.45
TPSA80.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.80
LogP ≤ 56.45
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)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine (CID 25259387) is 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)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)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine is FC(F)C(F)(F)Oc1ccc(Nc2cc(Cl)nc(N/N=C/c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is UUZQKZPDOBGAHD-VYVUJPJFSA-N. The full InChI is InChI=1S/C20H13ClF7N5O2/c21-15-9-16(30-12-3-7-13(8-4-12)34-19(24,25)17(22)23)32-18(31-15)33-29-10-11-1-5-14(6-2-11)35-20(26,27)28/h1-10,17H,(H2,30,31,32,33)/b29-10+.
What are the key properties of 6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 523.80 g/mol, XLogP of 6.45, 9 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)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 25259387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).