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

C20H12ClF8N5O — CID 25259389

IUPAC6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine
SMILESFc1ccc(/C=N/Nc2nc(Cl)cc(Nc3ccc(OC(F)(F)C(F)F)cc3)n2)cc1C(F)(F)F
InChIInChI=1S/C20H12ClF8N5O/c21-15-8-16(31-11-2-4-12(5-3-11)35-20(28,29)17(23)24)33-18(32-15)34-30-9-10-1-6-14(22)13(7-10)19(25,26)27/h1-9,17H,(H2,31,32,33,34)/b30-9+
InChIKeyBMXJFLWREQNWRN-OOEWDAAOSA-N
MW525.79 g/mol
LogP6.71
Rot. Bonds8

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

6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 25259389) has the molecular formula C20H12ClF8N5O and a molecular weight of 525.79 g/mol. Its IUPAC name is 6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID25259389
Molecular FormulaC20H12ClF8N5O
Molecular Weight525.79 g/mol
Exact Mass525.06
IUPAC Name6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine
SMILESFc1ccc(/C=N/Nc2nc(Cl)cc(Nc3ccc(OC(F)(F)C(F)F)cc3)n2)cc1C(F)(F)F
InChIInChI=1S/C20H12ClF8N5O/c21-15-8-16(31-11-2-4-12(5-3-11)35-20(28,29)17(23)24)33-18(32-15)34-30-9-10-1-6-14(22)13(7-10)19(25,26)27/h1-9,17H,(H2,31,32,33,34)/b30-9+
InChIKeyBMXJFLWREQNWRN-OOEWDAAOSA-N
XLogP6.71
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.79
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine (CID 25259389) is 6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine is Fc1ccc(/C=N/Nc2nc(Cl)cc(Nc3ccc(OC(F)(F)C(F)F)cc3)n2)cc1C(F)(F)F.
What is the InChIKey of 6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is BMXJFLWREQNWRN-OOEWDAAOSA-N. The full InChI is InChI=1S/C20H12ClF8N5O/c21-15-8-16(31-11-2-4-12(5-3-11)35-20(28,29)17(23)24)33-18(32-15)34-30-9-10-1-6-14(22)13(7-10)19(25,26)27/h1-9,17H,(H2,31,32,33,34)/b30-9+.
What are the key properties of 6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine?
6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 525.79 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25259389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).