1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one

C20H17ClF3N3O2 — CID 134291033

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one
SMILESCCOc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(Cl)c2)cc1F
InChIInChI=1S/C20H17ClF3N3O2/c1-3-29-18-6-11(2)17(8-15(18)23)25-20-26-19(28)16(24)10-27(20)9-12-4-5-14(22)13(21)7-12/h4-8,10H,3,9H2,1-2H3,(H,25,26,28)
InChIKeyYUFPHNNQWBJVFU-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.81
Rot. Bonds6

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one (PubChem CID 134291033) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one
PubChem CID134291033
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one
SMILESCCOc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(Cl)c2)cc1F
InChIInChI=1S/C20H17ClF3N3O2/c1-3-29-18-6-11(2)17(8-15(18)23)25-20-26-19(28)16(24)10-27(20)9-12-4-5-14(22)13(21)7-12/h4-8,10H,3,9H2,1-2H3,(H,25,26,28)
InChIKeyYUFPHNNQWBJVFU-UHFFFAOYSA-N
XLogP4.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290809
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane
CID 145173757
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one
CID 162169284
1-[(3-chlorophenyl)methyl]-5-fluoro-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290458
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290928
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291008
1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134291041
1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 160805430
1-benzyl-5-ethoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290688

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one (CID 134291033) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one is CCOc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(Cl)c2)cc1F.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one?
The InChIKey is YUFPHNNQWBJVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-3-29-18-6-11(2)17(8-15(18)23)25-20-26-19(28)16(24)10-27(20)9-12-4-5-14(22)13(21)7-12/h4-8,10H,3,9H2,1-2H3,(H,25,26,28).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one has a molecular weight of 423.82 g/mol, XLogP of 4.81, 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-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one is sourced from PubChem (CID 134291033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).