4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine

C23H19ClF3N5O — CID 134220727

IUPAC4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine
SMILESCc1ccc(-c2cc(OC(c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1
InChIInChI=1S/C23H19ClF3N5O/c1-13-3-5-15(6-4-13)18-12-20(30-22(28)29-18)33-21(23(25,26)27)17-8-7-16(24)11-19(17)32-10-9-14(2)31-32/h3-12,21H,1-2H3,(H2,28,29,30)
InChIKeyIEULWZANWMCVPH-UHFFFAOYSA-N
MW473.89 g/mol
LogP5.86
Rot. Bonds5

About 4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine

4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine (PubChem CID 134220727) has the molecular formula C23H19ClF3N5O and a molecular weight of 473.89 g/mol. Its IUPAC name is 4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine
PubChem CID134220727
Molecular FormulaC23H19ClF3N5O
Molecular Weight473.89 g/mol
Exact Mass473.12
IUPAC Name4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine
SMILESCc1ccc(-c2cc(OC(c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1
InChIInChI=1S/C23H19ClF3N5O/c1-13-3-5-15(6-4-13)18-12-20(30-22(28)29-18)33-21(23(25,26)27)17-8-7-16(24)11-19(17)32-10-9-14(2)31-32/h3-12,21H,1-2H3,(H2,28,29,30)
InChIKeyIEULWZANWMCVPH-UHFFFAOYSA-N
XLogP5.86
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.89
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine (CID 134220727) is 4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine is Cc1ccc(-c2cc(OC(c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1.
What is the InChIKey of 4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine?
The InChIKey is IEULWZANWMCVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O/c1-13-3-5-15(6-4-13)18-12-20(30-22(28)29-18)33-21(23(25,26)27)17-8-7-16(24)11-19(17)32-10-9-14(2)31-32/h3-12,21H,1-2H3,(H2,28,29,30).
What are the key properties of 4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine?
4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine has a molecular weight of 473.89 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-(4-methylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 134220727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).