2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one

C26H22ClF3N4O2 — CID 67773560

IUPAC2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(NCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C26H22ClF3N4O2/c1-16-2-3-18(14-32-16)12-19-15-33-25(34-24(19)35)31-11-10-17-4-6-20(7-5-17)36-21-8-9-23(27)22(13-21)26(28,29)30/h2-9,13-15H,10-12H2,1H3,(H2,31,33,34,35)
InChIKeyHUYHQRLVTUOZNQ-UHFFFAOYSA-N
MW514.94 g/mol
LogP6.18
Rot. Bonds8

About 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (PubChem CID 67773560) has the molecular formula C26H22ClF3N4O2 and a molecular weight of 514.94 g/mol. Its IUPAC name is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
PubChem CID67773560
Molecular FormulaC26H22ClF3N4O2
Molecular Weight514.94 g/mol
Exact Mass514.14
IUPAC Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(NCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C26H22ClF3N4O2/c1-16-2-3-18(14-32-16)12-19-15-33-25(34-24(19)35)31-11-10-17-4-6-20(7-5-17)36-21-8-9-23(27)22(13-21)26(28,29)30/h2-9,13-15H,10-12H2,1H3,(H2,31,33,34,35)
InChIKeyHUYHQRLVTUOZNQ-UHFFFAOYSA-N
XLogP6.18
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (CID 67773560) is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(NCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1.
What is the InChIKey of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is HUYHQRLVTUOZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2/c1-16-2-3-18(14-32-16)12-19-15-33-25(34-24(19)35)31-11-10-17-4-6-20(7-5-17)36-21-8-9-23(27)22(13-21)26(28,29)30/h2-9,13-15H,10-12H2,1H3,(H2,31,33,34,35).
What are the key properties of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 514.94 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67773560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).