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

C19H15ClF3N3O2 — CID 118481107

IUPAC1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one
SMILESO=c1ccn(NCCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C19H15ClF3N3O2/c20-17-6-5-15(11-16(17)19(21,22)23)28-14-3-1-13(2-4-14)7-9-25-26-10-8-18(27)24-12-26/h1-6,8,10-12,25H,7,9H2
InChIKeyKHTRMDXMPNZVPG-UHFFFAOYSA-N
MW409.80 g/mol
LogP4.49
Rot. Bonds6

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

1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one (PubChem CID 118481107) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one
PubChem CID118481107
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one
SMILESO=c1ccn(NCCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C19H15ClF3N3O2/c20-17-6-5-15(11-16(17)19(21,22)23)28-14-3-1-13(2-4-14)7-9-25-26-10-8-18(27)24-12-26/h1-6,8,10-12,25H,7,9H2
InChIKeyKHTRMDXMPNZVPG-UHFFFAOYSA-N
XLogP4.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanol
CID 66825529
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine
CID 86666229
1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
CID 67776010
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-1-ethylpyridin-2-one
CID 67966666
4-[4-(bromomethyl)phenoxy]-1-chloro-2-(trifluoromethyl)benzene
CID 67775976
tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate
CID 67775169
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952495
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 160990966
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 151026627
11-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-6-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 167344176
[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenyl]methanol
CID 122695284
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 67775917

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one?
The IUPAC name of 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one (CID 118481107) is 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one.
What is the SMILES notation for 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one?
The canonical SMILES for 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one is O=c1ccn(NCCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)cn1.
What is the InChIKey of 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one?
The InChIKey is KHTRMDXMPNZVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c20-17-6-5-15(11-16(17)19(21,22)23)28-14-3-1-13(2-4-14)7-9-25-26-10-8-18(27)24-12-26/h1-6,8,10-12,25H,7,9H2.
What are the key properties of 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one?
1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one has a molecular weight of 409.80 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one is sourced from PubChem (CID 118481107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).