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

C23H25ClFN3O2 — CID 134290867

IUPAC2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(C(C)(C)C)ccc2C)nc1=O
InChIInChI=1S/C23H25ClFN3O2/c1-14-6-8-16(23(2,3)4)11-19(14)26-22-27-21(29)20(30-5)13-28(22)12-15-7-9-18(25)17(24)10-15/h6-11,13H,12H2,1-5H3,(H,26,27,29)
InChIKeyDENQZBDFAXXNKC-UHFFFAOYSA-N
MW429.92 g/mol
LogP5.44
Rot. Bonds5

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

2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290867) has the molecular formula C23H25ClFN3O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290867
Molecular FormulaC23H25ClFN3O2
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC Name2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(C(C)(C)C)ccc2C)nc1=O
InChIInChI=1S/C23H25ClFN3O2/c1-14-6-8-16(23(2,3)4)11-19(14)26-22-27-21(29)20(30-5)13-28(22)12-15-7-9-18(25)17(24)10-15/h6-11,13H,12H2,1-5H3,(H,26,27,29)
InChIKeyDENQZBDFAXXNKC-UHFFFAOYSA-N
XLogP5.44
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.92
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290867) is 2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(C(C)(C)C)ccc2C)nc1=O.
What is the InChIKey of 2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is DENQZBDFAXXNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2/c1-14-6-8-16(23(2,3)4)11-19(14)26-22-27-21(29)20(30-5)13-28(22)12-15-7-9-18(25)17(24)10-15/h6-11,13H,12H2,1-5H3,(H,26,27,29).
What are the key properties of 2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 429.92 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).