1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one

C21H21ClFN3O4 — CID 134290266

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C21H21ClFN3O4/c1-12-7-17(28-2)18(29-3)9-16(12)24-21-25-20(27)19(30-4)11-26(21)10-13-5-6-15(23)14(22)8-13/h5-9,11H,10H2,1-4H3,(H,24,25,27)
InChIKeyYNTGLCPZDMKQDE-UHFFFAOYSA-N
MW433.87 g/mol
LogP4.16
Rot. Bonds7

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

1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290266) has the molecular formula C21H21ClFN3O4 and a molecular weight of 433.87 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290266
Molecular FormulaC21H21ClFN3O4
Molecular Weight433.87 g/mol
Exact Mass433.12
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C21H21ClFN3O4/c1-12-7-17(28-2)18(29-3)9-16(12)24-21-25-20(27)19(30-4)11-26(21)10-13-5-6-15(23)14(22)8-13/h5-9,11H,10H2,1-4H3,(H,24,25,27)
InChIKeyYNTGLCPZDMKQDE-UHFFFAOYSA-N
XLogP4.16
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(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
1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134291041
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-fluoro-3,6-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134469251
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one
CID 134290559
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one
CID 134469139
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134291033
1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464278
1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290730
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one (CID 134290266) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one is COc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is YNTGLCPZDMKQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4/c1-12-7-17(28-2)18(29-3)9-16(12)24-21-25-20(27)19(30-4)11-26(21)10-13-5-6-15(23)14(22)8-13/h5-9,11H,10H2,1-4H3,(H,24,25,27).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 433.87 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).