2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine

C25H17ClF7N7O — CID 25259165

IUPAC2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine
SMILESFc1ccc(Nc2cc(N/N=C/c3ccc(OC(F)(F)F)cc3)nc(NCc3ccc(Cl)nc3)n2)cc1C(F)(F)F
InChIInChI=1S/C25H17ClF7N7O/c26-20-8-3-15(11-34-20)12-35-23-38-21(37-16-4-7-19(27)18(9-16)24(28,29)30)10-22(39-23)40-36-13-14-1-5-17(6-2-14)41-25(31,32)33/h1-11,13H,12H2,(H3,35,37,38,39,40)/b36-13+
InChIKeyUJSRQOABLLEPIU-FIFHTESVSA-N
MW599.90 g/mol
LogP7.38
Rot. Bonds9

About 2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine

2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine (PubChem CID 25259165) has the molecular formula C25H17ClF7N7O and a molecular weight of 599.90 g/mol. Its IUPAC name is 2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine
PubChem CID25259165
Molecular FormulaC25H17ClF7N7O
Molecular Weight599.90 g/mol
Exact Mass599.11
IUPAC Name2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine
SMILESFc1ccc(Nc2cc(N/N=C/c3ccc(OC(F)(F)F)cc3)nc(NCc3ccc(Cl)nc3)n2)cc1C(F)(F)F
InChIInChI=1S/C25H17ClF7N7O/c26-20-8-3-15(11-34-20)12-35-23-38-21(37-16-4-7-19(27)18(9-16)24(28,29)30)10-22(39-23)40-36-13-14-1-5-17(6-2-14)41-25(31,32)33/h1-11,13H,12H2,(H3,35,37,38,39,40)/b36-13+
InChIKeyUJSRQOABLLEPIU-FIFHTESVSA-N
XLogP7.38
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.90
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine (CID 25259165) is 2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine is Fc1ccc(Nc2cc(N/N=C/c3ccc(OC(F)(F)F)cc3)nc(NCc3ccc(Cl)nc3)n2)cc1C(F)(F)F.
What is the InChIKey of 2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine?
The InChIKey is UJSRQOABLLEPIU-FIFHTESVSA-N. The full InChI is InChI=1S/C25H17ClF7N7O/c26-20-8-3-15(11-34-20)12-35-23-38-21(37-16-4-7-19(27)18(9-16)24(28,29)30)10-22(39-23)40-36-13-14-1-5-17(6-2-14)41-25(31,32)33/h1-11,13H,12H2,(H3,35,37,38,39,40)/b36-13+.
What are the key properties of 2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine?
2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine has a molecular weight of 599.90 g/mol, XLogP of 7.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(6-chloro-3-pyridinyl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 25259165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).