2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

C21H15ClF6N2O2 — CID 162565070

IUPAC2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCCc1c(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C21H15ClF6N2O2/c1-2-13-17(11-6-8-12(9-7-11)21(26,27)28)29-18(30-19(13)31)16-14(22)4-3-5-15(16)32-10-20(23,24)25/h3-9H,2,10H2,1H3,(H,29,30,31)
InChIKeyUUKQLJMPYOGFFD-UHFFFAOYSA-N
MW476.80 g/mol
LogP6.28
Rot. Bonds5

About 2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 162565070) has the molecular formula C21H15ClF6N2O2 and a molecular weight of 476.80 g/mol. Its IUPAC name is 2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID162565070
Molecular FormulaC21H15ClF6N2O2
Molecular Weight476.80 g/mol
Exact Mass476.07
IUPAC Name2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCCc1c(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C21H15ClF6N2O2/c1-2-13-17(11-6-8-12(9-7-11)21(26,27)28)29-18(30-19(13)31)16-14(22)4-3-5-15(16)32-10-20(23,24)25/h3-9H,2,10H2,1H3,(H,29,30,31)
InChIKeyUUKQLJMPYOGFFD-UHFFFAOYSA-N
XLogP6.28
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 162565070) is 2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is CCc1c(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCC(F)(F)F)[nH]c1=O.
What is the InChIKey of 2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is UUKQLJMPYOGFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF6N2O2/c1-2-13-17(11-6-8-12(9-7-11)21(26,27)28)29-18(30-19(13)31)16-14(22)4-3-5-15(16)32-10-20(23,24)25/h3-9H,2,10H2,1H3,(H,29,30,31).
What are the key properties of 2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 476.80 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 162565070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).