4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine

C20H16ClF3N4O2 — CID 3745212

IUPAC4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc(C=NNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C20H16ClF3N4O2/c1-29-16-8-3-12(9-17(16)30-2)11-25-28-19-26-15(10-18(27-19)20(22,23)24)13-4-6-14(21)7-5-13/h3-11H,1-2H3,(H,26,27,28)
InChIKeyNLZRIDQQYQHPRR-UHFFFAOYSA-N
MW436.82 g/mol
LogP5.28
Rot. Bonds6

About 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine

4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 3745212) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID3745212
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc(C=NNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C20H16ClF3N4O2/c1-29-16-8-3-12(9-17(16)30-2)11-25-28-19-26-15(10-18(27-19)20(22,23)24)13-4-6-14(21)7-5-13/h3-11H,1-2H3,(H,26,27,28)
InChIKeyNLZRIDQQYQHPRR-UHFFFAOYSA-N
XLogP5.28
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.82
LogP ≤ 55.28
H-Bond Donors ≤ 51
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 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (CID 3745212) is 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is COc1ccc(C=NNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NLZRIDQQYQHPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c1-29-16-8-3-12(9-17(16)30-2)11-25-28-19-26-15(10-18(27-19)20(22,23)24)13-4-6-14(21)7-5-13/h3-11H,1-2H3,(H,26,27,28).
What are the key properties of 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 436.82 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 3745212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).