5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine

C24H17F6N5O — CID 86615454

IUPAC5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine
SMILESCCOc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(-c4ccc(N)nc4)c3)n2)ccc1C(F)(F)F
InChIInChI=1S/C24H17F6N5O/c1-2-36-19-10-13(3-5-16(19)23(25,26)27)18-11-20(24(28,29)30)35-22(34-18)14-7-8-32-17(9-14)15-4-6-21(31)33-12-15/h3-12H,2H2,1H3,(H2,31,33)
InChIKeyVNLDWLZVRHAANZ-UHFFFAOYSA-N
MW505.42 g/mol
LogP6.29
Rot. Bonds5

About 5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine

5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine (PubChem CID 86615454) has the molecular formula C24H17F6N5O and a molecular weight of 505.42 g/mol. Its IUPAC name is 5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine
PubChem CID86615454
Molecular FormulaC24H17F6N5O
Molecular Weight505.42 g/mol
Exact Mass505.13
IUPAC Name5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine
SMILESCCOc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(-c4ccc(N)nc4)c3)n2)ccc1C(F)(F)F
InChIInChI=1S/C24H17F6N5O/c1-2-36-19-10-13(3-5-16(19)23(25,26)27)18-11-20(24(28,29)30)35-22(34-18)14-7-8-32-17(9-14)15-4-6-21(31)33-12-15/h3-12H,2H2,1H3,(H2,31,33)
InChIKeyVNLDWLZVRHAANZ-UHFFFAOYSA-N
XLogP6.29
TPSA86.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine?
The IUPAC name of 5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine (CID 86615454) is 5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine?
The canonical SMILES for 5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine is CCOc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(-c4ccc(N)nc4)c3)n2)ccc1C(F)(F)F.
What is the InChIKey of 5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine?
The InChIKey is VNLDWLZVRHAANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N5O/c1-2-36-19-10-13(3-5-16(19)23(25,26)27)18-11-20(24(28,29)30)35-22(34-18)14-7-8-32-17(9-14)15-4-6-21(31)33-12-15/h3-12H,2H2,1H3,(H2,31,33).
What are the key properties of 5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine?
5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine has a molecular weight of 505.42 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 86615454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).