4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine

C16H8Cl2F4N4S — CID 119056128

IUPAC4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2)s1
InChIInChI=1S/C16H8Cl2F4N4S/c17-10-3-1-8(5-11(10)18)12-6-13(16(20,21)22)25-15(24-12)26-23-7-9-2-4-14(19)27-9/h1-7H,(H,24,25,26)/b23-7+
InChIKeyNKWHHQNUUVFEIA-HCGXMYGOSA-N
MW435.23 g/mol
LogP6.12
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine

4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 119056128) has the molecular formula C16H8Cl2F4N4S and a molecular weight of 435.23 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID119056128
Molecular FormulaC16H8Cl2F4N4S
Molecular Weight435.23 g/mol
Exact Mass433.98
IUPAC Name4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2)s1
InChIInChI=1S/C16H8Cl2F4N4S/c17-10-3-1-8(5-11(10)18)12-6-13(16(20,21)22)25-15(24-12)26-23-7-9-2-4-14(19)27-9/h1-7H,(H,24,25,26)/b23-7+
InChIKeyNKWHHQNUUVFEIA-HCGXMYGOSA-N
XLogP6.12
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.23
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (CID 119056128) is 4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is Fc1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2)s1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NKWHHQNUUVFEIA-HCGXMYGOSA-N. The full InChI is InChI=1S/C16H8Cl2F4N4S/c17-10-3-1-8(5-11(10)18)12-6-13(16(20,21)22)25-15(24-12)26-23-7-9-2-4-14(19)27-9/h1-7H,(H,24,25,26)/b23-7+.
What are the key properties of 4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 435.23 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 119056128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).