2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine

C26H18ClF8N7O — CID 91253954

IUPAC2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2cc(/N=N/Cc3ccc(OC(F)(F)C(F)F)cc3)nc(NCc3ccc(Cl)nc3)n2)cc1C(F)(F)F
InChIInChI=1S/C26H18ClF8N7O/c27-20-8-3-15(11-36-20)12-37-24-40-21(39-16-4-7-19(28)18(9-16)25(31,32)33)10-22(41-24)42-38-13-14-1-5-17(6-2-14)43-26(34,35)23(29)30/h1-11,23H,12-13H2,(H2,37,39,40,41)/b42-38+
InChIKeySEHSIOHOFGPVNG-WUHPQKATSA-N
MW631.92 g/mol
LogP8.56
Rot. Bonds11

About 2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine

2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine (PubChem CID 91253954) has the molecular formula C26H18ClF8N7O and a molecular weight of 631.92 g/mol. Its IUPAC name is 2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine
PubChem CID91253954
Molecular FormulaC26H18ClF8N7O
Molecular Weight631.92 g/mol
Exact Mass631.11
IUPAC Name2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2cc(/N=N/Cc3ccc(OC(F)(F)C(F)F)cc3)nc(NCc3ccc(Cl)nc3)n2)cc1C(F)(F)F
InChIInChI=1S/C26H18ClF8N7O/c27-20-8-3-15(11-36-20)12-37-24-40-21(39-16-4-7-19(28)18(9-16)25(31,32)33)10-22(41-24)42-38-13-14-1-5-17(6-2-14)43-26(34,35)23(29)30/h1-11,23H,12-13H2,(H2,37,39,40,41)/b42-38+
InChIKeySEHSIOHOFGPVNG-WUHPQKATSA-N
XLogP8.56
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.92
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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 2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine (CID 91253954) is 2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine is Fc1ccc(Nc2cc(/N=N/Cc3ccc(OC(F)(F)C(F)F)cc3)nc(NCc3ccc(Cl)nc3)n2)cc1C(F)(F)F.
What is the InChIKey of 2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine?
The InChIKey is SEHSIOHOFGPVNG-WUHPQKATSA-N. The full InChI is InChI=1S/C26H18ClF8N7O/c27-20-8-3-15(11-36-20)12-37-24-40-21(39-16-4-7-19(28)18(9-16)25(31,32)33)10-22(41-24)42-38-13-14-1-5-17(6-2-14)43-26(34,35)23(29)30/h1-11,23H,12-13H2,(H2,37,39,40,41)/b42-38+.
What are the key properties of 2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine?
2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine has a molecular weight of 631.92 g/mol, XLogP of 8.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 91253954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).