2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one

C25H23ClF3N5O2 — CID 67774505

IUPAC2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESCn1cc(Cc2cn(C)c(NCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2=O)cn1
InChIInChI=1S/C25H23ClF3N5O2/c1-33-15-18(11-17-13-31-34(2)14-17)23(35)32-24(33)30-10-9-16-3-5-19(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)
InChIKeyXFHWZKOWTAYRHE-UHFFFAOYSA-N
MW517.94 g/mol
LogP5.22
Rot. Bonds8

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

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 67774505) 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]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
PubChem CID67774505
Molecular FormulaC25H23ClF3N5O2
Molecular Weight517.94 g/mol
Exact Mass517.15
IUPAC Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESCn1cc(Cc2cn(C)c(NCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2=O)cn1
InChIInChI=1S/C25H23ClF3N5O2/c1-33-15-18(11-17-13-31-34(2)14-17)23(35)32-24(33)30-10-9-16-3-5-19(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)
InChIKeyXFHWZKOWTAYRHE-UHFFFAOYSA-N
XLogP5.22
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one (CID 67774505) is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one is Cn1cc(Cc2cn(C)c(NCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2=O)cn1.
What is the InChIKey of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is XFHWZKOWTAYRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O2/c1-33-15-18(11-17-13-31-34(2)14-17)23(35)32-24(33)30-10-9-16-3-5-19(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]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 517.94 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 67774505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).