ethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate

C23H24F3N3O2 — CID 15273663

IUPACethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(c2ccccc2)(C(F)(F)F)N=C1Nc1ccc(C)cc1
InChIInChI=1S/C23H24F3N3O2/c1-5-31-21(30)19-16(3)29(4)22(23(24,25)26,17-9-7-6-8-10-17)28-20(19)27-18-13-11-15(2)12-14-18/h6-14H,5H2,1-4H3,(H,27,28)
InChIKeyMOGYMDCJXVMBAK-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.00
Rot. Bonds4

About ethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 15273663) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is ethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID15273663
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Nameethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(c2ccccc2)(C(F)(F)F)N=C1Nc1ccc(C)cc1
InChIInChI=1S/C23H24F3N3O2/c1-5-31-21(30)19-16(3)29(4)22(23(24,25)26,17-9-7-6-8-10-17)28-20(19)27-18-13-11-15(2)12-14-18/h6-14H,5H2,1-4H3,(H,27,28)
InChIKeyMOGYMDCJXVMBAK-UHFFFAOYSA-N
XLogP5.00
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 15273663) is ethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(c2ccccc2)(C(F)(F)F)N=C1Nc1ccc(C)cc1.
What is the InChIKey of ethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is MOGYMDCJXVMBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-5-31-21(30)19-16(3)29(4)22(23(24,25)26,17-9-7-6-8-10-17)28-20(19)27-18-13-11-15(2)12-14-18/h6-14H,5H2,1-4H3,(H,27,28).
What are the key properties of ethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,6-dimethyl-4-(4-methylanilino)-2-phenyl-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 15273663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).