5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C17H15ClF6N2O4 — CID 137046799

IUPAC5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCOC(OCC)c1nc(C(F)(F)F)c(Oc2ccc(Cl)c(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C17H15ClF6N2O4/c1-3-28-15(29-4-2)13-25-12(17(22,23)24)11(14(27)26-13)30-8-5-6-10(18)9(7-8)16(19,20)21/h5-7,15H,3-4H2,1-2H3,(H,25,26,27)
InChIKeyPSCWOUNOBQGROS-UHFFFAOYSA-N
MW460.76 g/mol
LogP5.32
Rot. Bonds7

About 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137046799) has the molecular formula C17H15ClF6N2O4 and a molecular weight of 460.76 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137046799
Molecular FormulaC17H15ClF6N2O4
Molecular Weight460.76 g/mol
Exact Mass460.06
IUPAC Name5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCOC(OCC)c1nc(C(F)(F)F)c(Oc2ccc(Cl)c(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C17H15ClF6N2O4/c1-3-28-15(29-4-2)13-25-12(17(22,23)24)11(14(27)26-13)30-8-5-6-10(18)9(7-8)16(19,20)21/h5-7,15H,3-4H2,1-2H3,(H,25,26,27)
InChIKeyPSCWOUNOBQGROS-UHFFFAOYSA-N
XLogP5.32
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.76
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 137167300
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046938
2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046741
5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(1,1-difluoroethyl)-N'-hydroxy-6-oxo-1H-pyrimidine-2-carboximidamide
CID 147174711
5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 160710329
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 137167324
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046924
5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 161360193
5-(3,4-dichlorophenoxy)-2-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046796
5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137045631
2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046875
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one
CID 86666243

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137046799) is 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCOC(OCC)c1nc(C(F)(F)F)c(Oc2ccc(Cl)c(C(F)(F)F)c2)c(=O)[nH]1.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is PSCWOUNOBQGROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF6N2O4/c1-3-28-15(29-4-2)13-25-12(17(22,23)24)11(14(27)26-13)30-8-5-6-10(18)9(7-8)16(19,20)21/h5-7,15H,3-4H2,1-2H3,(H,25,26,27).
What are the key properties of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 460.76 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137046799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).