4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one

C21H19ClF2N2O3 — CID 134166720

IUPAC4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one
SMILESCCn1c(C)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C)c3)c(F)c2)nc1=O
InChIInChI=1S/C21H19ClF2N2O3/c1-4-26-13(3)8-19(25-21(26)27)28-11-14-9-17(23)20(18(24)10-14)29-15-5-6-16(22)12(2)7-15/h5-10H,4,11H2,1-3H3
InChIKeyILGGHRTWRBDUMQ-UHFFFAOYSA-N
MW420.84 g/mol
LogP5.18
Rot. Bonds6

About 4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one

4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one (PubChem CID 134166720) has the molecular formula C21H19ClF2N2O3 and a molecular weight of 420.84 g/mol. Its IUPAC name is 4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one
PubChem CID134166720
Molecular FormulaC21H19ClF2N2O3
Molecular Weight420.84 g/mol
Exact Mass420.11
IUPAC Name4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one
SMILESCCn1c(C)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C)c3)c(F)c2)nc1=O
InChIInChI=1S/C21H19ClF2N2O3/c1-4-26-13(3)8-19(25-21(26)27)28-11-14-9-17(23)20(18(24)10-14)29-15-5-6-16(22)12(2)7-15/h5-10H,4,11H2,1-3H3
InChIKeyILGGHRTWRBDUMQ-UHFFFAOYSA-N
XLogP5.18
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.84
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1,1-Bis(Oxidanylidene)-1,4-Thiazinan-4-Yl]-4-[[4-[4-Chloranyl-3-(Trifluoromethyl)phenoxy]-3,5-Bis(Fluoranyl)phenyl]methoxy]-1-Methyl-Pyrimidin-2-One
CID 121005813
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperidin-1-ylpyrimidin-2-one
CID 121448333
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one
CID 121448334
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(diethylamino)-1-methylpyrimidin-2-one
CID 121448337
4-[4-[3-(Trifluoromethyl)-4-chlorophenoxy]-3,5-difluorobenzyloxy]-6-morpholino-1-methylpyrimidine-2(1H)-one
CID 121448368
4-[4-[3-(Trifluoromethyl)-4-chlorophenoxy]benzyloxy]-6-morpholino-1-methylpyrimidine-2(1H)-one
CID 121448372
4-[4-[3-(Trifluoromethyl)-4-chlorophenoxy]-3-fluorobenzyloxy]-6-morpholino-1-methylpyrimidine-2(1H)-one
CID 121448380
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-[cyclopropyl(methyl)amino]-1-methylpyrimidin-2-one
CID 121448402
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one
CID 121448406
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one
CID 121448411
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one
CID 121448417
4-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one
CID 121448418

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one?
The IUPAC name of 4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one (CID 134166720) is 4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one.
What is the SMILES notation for 4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one?
The canonical SMILES for 4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one is CCn1c(C)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C)c3)c(F)c2)nc1=O.
What is the InChIKey of 4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one?
The InChIKey is ILGGHRTWRBDUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O3/c1-4-26-13(3)8-19(25-21(26)27)28-11-14-9-17(23)20(18(24)10-14)29-15-5-6-16(22)12(2)7-15/h5-10H,4,11H2,1-3H3.
What are the key properties of 4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one?
4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one has a molecular weight of 420.84 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one is sourced from PubChem (CID 134166720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).