5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C18H12Cl2F3N5O — CID 138567565

IUPAC5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1/C=N/c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2F3N5O/c19-10-1-6-15(14(20)7-10)25-8-13-16(24)26-9-27-17(13)28-11-2-4-12(5-3-11)29-18(21,22)23/h1-9H,(H3,24,26,27,28)/b25-8+
InChIKeyFUHRZQFPZOXATQ-ZNLRHDTNSA-N
MW442.23 g/mol
LogP5.76
Rot. Bonds5

About 5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 138567565) has the molecular formula C18H12Cl2F3N5O and a molecular weight of 442.23 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID138567565
Molecular FormulaC18H12Cl2F3N5O
Molecular Weight442.23 g/mol
Exact Mass441.04
IUPAC Name5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1/C=N/c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2F3N5O/c19-10-1-6-15(14(20)7-10)25-8-13-16(24)26-9-27-17(13)28-11-2-4-12(5-3-11)29-18(21,22)23/h1-9H,(H3,24,26,27,28)/b25-8+
InChIKeyFUHRZQFPZOXATQ-ZNLRHDTNSA-N
XLogP5.76
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.23
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 138567565) is 5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is Nc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1/C=N/c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is FUHRZQFPZOXATQ-ZNLRHDTNSA-N. The full InChI is InChI=1S/C18H12Cl2F3N5O/c19-10-1-6-15(14(20)7-10)25-8-13-16(24)26-9-27-17(13)28-11-2-4-12(5-3-11)29-18(21,22)23/h1-9H,(H3,24,26,27,28)/b25-8+.
What are the key properties of 5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 442.23 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 138567565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).