1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one

C21H21ClFN3O3 — CID 134290310

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one
SMILESCCc1ccc(OC)cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H21ClFN3O3/c1-4-14-6-7-15(28-2)10-18(14)24-21-25-20(27)19(29-3)12-26(21)11-13-5-8-17(23)16(22)9-13/h5-10,12H,4,11H2,1-3H3,(H,24,25,27)
InChIKeyJMNLRUFIQCERCU-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.41
Rot. Bonds7

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

1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290310) 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-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one
PubChem CID134290310
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one
SMILESCCc1ccc(OC)cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H21ClFN3O3/c1-4-14-6-7-15(28-2)10-18(14)24-21-25-20(27)19(29-3)12-26(21)11-13-5-8-17(23)16(22)9-13/h5-10,12H,4,11H2,1-3H3,(H,24,25,27)
InChIKeyJMNLRUFIQCERCU-UHFFFAOYSA-N
XLogP4.41
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.41
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-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one (CID 134290310) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one is CCc1ccc(OC)cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one?
The InChIKey is JMNLRUFIQCERCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-4-14-6-7-15(28-2)10-18(14)24-21-25-20(27)19(29-3)12-26(21)11-13-5-8-17(23)16(22)9-13/h5-10,12H,4,11H2,1-3H3,(H,24,25,27).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one has a molecular weight of 417.87 g/mol, XLogP of 4.41, 7 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-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).