2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one

C25H23ClF3N5O2 — CID 67774673

IUPAC2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCN(CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ncc(Cc2cnn(C)c2)c(=O)[nH]1
InChIInChI=1S/C25H23ClF3N5O2/c1-33(24-30-14-18(23(35)32-24)11-17-13-31-34(2)15-17)10-9-16-3-5-19(6-4-16)36-20-7-8-22(26)21(12-20)25(27,28)29/h3-8,12-15H,9-11H2,1-2H3,(H,30,32,35)
InChIKeyUNHVXPZDZGUHAW-UHFFFAOYSA-N
MW517.94 g/mol
LogP5.24
Rot. Bonds8

About 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 67774673) has the molecular formula C25H23ClF3N5O2 and a molecular weight of 517.94 g/mol. Its IUPAC name is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
PubChem CID67774673
Molecular FormulaC25H23ClF3N5O2
Molecular Weight517.94 g/mol
Exact Mass517.15
IUPAC Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCN(CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ncc(Cc2cnn(C)c2)c(=O)[nH]1
InChIInChI=1S/C25H23ClF3N5O2/c1-33(24-30-14-18(23(35)32-24)11-17-13-31-34(2)15-17)10-9-16-3-5-19(6-4-16)36-20-7-8-22(26)21(12-20)25(27,28)29/h3-8,12-15H,9-11H2,1-2H3,(H,30,32,35)
InChIKeyUNHVXPZDZGUHAW-UHFFFAOYSA-N
XLogP5.24
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (CID 67774673) is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is CN(CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ncc(Cc2cnn(C)c2)c(=O)[nH]1.
What is the InChIKey of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is UNHVXPZDZGUHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O2/c1-33(24-30-14-18(23(35)32-24)11-17-13-31-34(2)15-17)10-9-16-3-5-19(6-4-16)36-20-7-8-22(26)21(12-20)25(27,28)29/h3-8,12-15H,9-11H2,1-2H3,(H,30,32,35).
What are the key properties of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 517.94 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67774673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).