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

C18H12Cl2F3N5O — CID 25259845

IUPAC6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(/C=N/Nc2nc(Cl)cc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H12Cl2F3N5O/c19-12-3-5-13(6-4-12)25-16-9-15(20)26-17(27-16)28-24-10-11-1-7-14(8-2-11)29-18(21,22)23/h1-10H,(H2,25,26,27,28)/b24-10+
InChIKeyRPRHOSVAZDEJOU-YSURURNPSA-N
MW442.23 g/mol
LogP5.87
Rot. Bonds6

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

6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine (PubChem CID 25259845) has the molecular formula C18H12Cl2F3N5O and a molecular weight of 442.23 g/mol. Its IUPAC name is 6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
PubChem CID25259845
Molecular FormulaC18H12Cl2F3N5O
Molecular Weight442.23 g/mol
Exact Mass441.04
IUPAC Name6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(/C=N/Nc2nc(Cl)cc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H12Cl2F3N5O/c19-12-3-5-13(6-4-12)25-16-9-15(20)26-17(27-16)28-24-10-11-1-7-14(8-2-11)29-18(21,22)23/h1-10H,(H2,25,26,27,28)/b24-10+
InChIKeyRPRHOSVAZDEJOU-YSURURNPSA-N
XLogP5.87
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.23
LogP ≤ 55.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine (CID 25259845) is 6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine is FC(F)(F)Oc1ccc(/C=N/Nc2nc(Cl)cc(Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is RPRHOSVAZDEJOU-YSURURNPSA-N. The full InChI is InChI=1S/C18H12Cl2F3N5O/c19-12-3-5-13(6-4-12)25-16-9-15(20)26-17(27-16)28-24-10-11-1-7-14(8-2-11)29-18(21,22)23/h1-10H,(H2,25,26,27,28)/b24-10+.
What are the key properties of 6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 442.23 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 25259845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).