6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine

C20H13ClF7N5O2 — CID 91541615

IUPAC6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
SMILESFC(F)C(F)(F)Oc1ccc(Nc2cc(Cl)nc(/N=N/Cc3ccc(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/h1-9,17H,10H2,(H,30,31,32)/b33-29+
InChIKeyYMBTXQSZGWOJBQ-XPXRSFDGSA-N
MW523.80 g/mol
LogP7.29
Rot. Bonds9

About 6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine

6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine (PubChem CID 91541615) has the molecular formula C20H13ClF7N5O2 and a molecular weight of 523.80 g/mol. Its IUPAC name is 6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
PubChem CID91541615
Molecular FormulaC20H13ClF7N5O2
Molecular Weight523.80 g/mol
Exact Mass523.06
IUPAC Name6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
SMILESFC(F)C(F)(F)Oc1ccc(Nc2cc(Cl)nc(/N=N/Cc3ccc(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/h1-9,17H,10H2,(H,30,31,32)/b33-29+
InChIKeyYMBTXQSZGWOJBQ-XPXRSFDGSA-N
XLogP7.29
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.80
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine (CID 91541615) is 6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine is FC(F)C(F)(F)Oc1ccc(Nc2cc(Cl)nc(/N=N/Cc3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The InChIKey is YMBTXQSZGWOJBQ-XPXRSFDGSA-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/h1-9,17H,10H2,(H,30,31,32)/b33-29+.
What are the key properties of 6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine has a molecular weight of 523.80 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine is sourced from PubChem (CID 91541615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).