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

C21H21ClFN3O3 — CID 134290304

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(CO)c(C)cc2C)nc1=O
InChIInChI=1S/C21H21ClFN3O3/c1-12-6-13(2)18(8-15(12)11-27)24-21-25-20(28)19(29-3)10-26(21)9-14-4-5-17(23)16(22)7-14/h4-8,10,27H,9,11H2,1-3H3,(H,24,25,28)
InChIKeyNSBYARZTJMMDJU-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.95
Rot. Bonds6

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

1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one (PubChem CID 134290304) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one
PubChem CID134290304
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(CO)c(C)cc2C)nc1=O
InChIInChI=1S/C21H21ClFN3O3/c1-12-6-13(2)18(8-15(12)11-27)24-21-25-20(28)19(29-3)10-26(21)9-14-4-5-17(23)16(22)7-14/h4-8,10,27H,9,11H2,1-3H3,(H,24,25,28)
InChIKeyNSBYARZTJMMDJU-UHFFFAOYSA-N
XLogP3.95
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one with MolForge

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Related Compounds

1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290334
1-[(3-Chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290404
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one
CID 134290436
1-[(3,5-Difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one
CID 134290470
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one
CID 134290599
1-[(3-Chloro-5-fluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290748
1-[(3,4-Difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290798
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one
CID 134290803
1-[(3,5-Difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290808
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one
CID 134290812
1-[(3-Chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one
CID 134290827
2-(5-Tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290867

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one (CID 134290304) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(CO)c(C)cc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one?
The InChIKey is NSBYARZTJMMDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-12-6-13(2)18(8-15(12)11-27)24-21-25-20(28)19(29-3)10-26(21)9-14-4-5-17(23)16(22)7-14/h4-8,10,27H,9,11H2,1-3H3,(H,24,25,28).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one has a molecular weight of 417.87 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).