1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one

C20H19ClFN3O2 — CID 134290858

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one
SMILESCCc1ccccc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O2/c1-3-14-6-4-5-7-17(14)23-20-24-19(26)18(27-2)12-25(20)11-13-8-9-16(22)15(21)10-13/h4-10,12H,3,11H2,1-2H3,(H,23,24,26)
InChIKeyMSELCGMUEFAVIJ-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.40
Rot. Bonds6

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290858) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290858
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one
SMILESCCc1ccccc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O2/c1-3-14-6-4-5-7-17(14)23-20-24-19(26)18(27-2)12-25(20)11-13-8-9-16(22)15(21)10-13/h4-10,12H,3,11H2,1-2H3,(H,23,24,26)
InChIKeyMSELCGMUEFAVIJ-UHFFFAOYSA-N
XLogP4.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290150
2-[2-Chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134290160
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290165
2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
2-[2-Chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290204
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
1-[(3-Chlorophenyl)methyl]-2-(2-ethylanilino)-5-fluoropyrimidin-4-one
CID 134290232
1-[(4-Fluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290241
2-(2,3-Dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290253
2-(2-Ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290260
1-Benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one
CID 134290269
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134290274

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one (CID 134290858) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one is CCc1ccccc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is MSELCGMUEFAVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-3-14-6-4-5-7-17(14)23-20-24-19(26)18(27-2)12-25(20)11-13-8-9-16(22)15(21)10-13/h4-10,12H,3,11H2,1-2H3,(H,23,24,26).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 387.84 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).