2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C20H20F3N5O — CID 141418181

IUPAC2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCOc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C)cc3)n2)c(C)cn1
InChIInChI=1S/C20H20F3N5O/c1-4-29-17-9-16(13(3)10-24-17)27-19-25-11-15(20(21,22)23)18(28-19)26-14-7-5-12(2)6-8-14/h5-11H,4H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyBQCMBSZYIUGYEC-UHFFFAOYSA-N
MW403.41 g/mol
LogP5.39
Rot. Bonds6

About 2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 141418181) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID141418181
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCOc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C)cc3)n2)c(C)cn1
InChIInChI=1S/C20H20F3N5O/c1-4-29-17-9-16(13(3)10-24-17)27-19-25-11-15(20(21,22)23)18(28-19)26-14-7-5-12(2)6-8-14/h5-11H,4H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyBQCMBSZYIUGYEC-UHFFFAOYSA-N
XLogP5.39
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.41
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 141418181) is 2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCOc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C)cc3)n2)c(C)cn1.
What is the InChIKey of 2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is BQCMBSZYIUGYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-4-29-17-9-16(13(3)10-24-17)27-19-25-11-15(20(21,22)23)18(28-19)26-14-7-5-12(2)6-8-14/h5-11H,4H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 403.41 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 141418181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).