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

C23H19ClF3N5O2 — CID 67953523

IUPAC2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCn1cc(Cc2cnc(NCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C23H19ClF3N5O2/c1-32-13-15(11-30-32)8-16-12-29-22(31-21(16)33)28-10-14-2-4-17(5-3-14)34-18-6-7-20(24)19(9-18)23(25,26)27/h2-7,9,11-13H,8,10H2,1H3,(H2,28,29,31,33)
InChIKeyAROVFUAVCQVFET-UHFFFAOYSA-N
MW489.89 g/mol
LogP5.17
Rot. Bonds7

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

2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 67953523) has the molecular formula C23H19ClF3N5O2 and a molecular weight of 489.89 g/mol. Its IUPAC name is 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
PubChem CID67953523
Molecular FormulaC23H19ClF3N5O2
Molecular Weight489.89 g/mol
Exact Mass489.12
IUPAC Name2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCn1cc(Cc2cnc(NCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C23H19ClF3N5O2/c1-32-13-15(11-30-32)8-16-12-29-22(31-21(16)33)28-10-14-2-4-17(5-3-14)34-18-6-7-20(24)19(9-18)23(25,26)27/h2-7,9,11-13H,8,10H2,1H3,(H2,28,29,31,33)
InChIKeyAROVFUAVCQVFET-UHFFFAOYSA-N
XLogP5.17
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.89
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (CID 67953523) is 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is Cn1cc(Cc2cnc(NCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1.
What is the InChIKey of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is AROVFUAVCQVFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O2/c1-32-13-15(11-30-32)8-16-12-29-22(31-21(16)33)28-10-14-2-4-17(5-3-14)34-18-6-7-20(24)19(9-18)23(25,26)27/h2-7,9,11-13H,8,10H2,1H3,(H2,28,29,31,33).
What are the key properties of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 489.89 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67953523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).