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

C21H22ClFN4O2 — CID 134290460

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc(N(C)C)c2C)nc1=O
InChIInChI=1S/C21H22ClFN4O2/c1-13-17(6-5-7-18(13)26(2)3)24-21-25-20(28)19(29-4)12-27(21)11-14-8-9-16(23)15(22)10-14/h5-10,12H,11H2,1-4H3,(H,24,25,28)
InChIKeyKZBGJYXCWUJHNF-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.21
Rot. Bonds6

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

1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one (PubChem CID 134290460) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one
PubChem CID134290460
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc(N(C)C)c2C)nc1=O
InChIInChI=1S/C21H22ClFN4O2/c1-13-17(6-5-7-18(13)26(2)3)24-21-25-20(28)19(29-4)12-27(21)11-14-8-9-16(23)15(22)10-14/h5-10,12H,11H2,1-4H3,(H,24,25,28)
InChIKeyKZBGJYXCWUJHNF-UHFFFAOYSA-N
XLogP4.21
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one (CID 134290460) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc(N(C)C)c2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one?
The InChIKey is KZBGJYXCWUJHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-13-17(6-5-7-18(13)26(2)3)24-21-25-20(28)19(29-4)12-27(21)11-14-8-9-16(23)15(22)10-14/h5-10,12H,11H2,1-4H3,(H,24,25,28).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one has a molecular weight of 416.88 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).