1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one

C21H20ClF2N3O3 — CID 134290337

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one
SMILESCCc1cc(OC)c(OC)cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H20ClF2N3O3/c1-4-13-8-18(29-2)19(30-3)9-17(13)25-21-26-20(28)16(24)11-27(21)10-12-5-6-15(23)14(22)7-12/h5-9,11H,4,10H2,1-3H3,(H,25,26,28)
InChIKeyFYIAHAQWGUOBIM-UHFFFAOYSA-N
MW435.86 g/mol
LogP4.55
Rot. Bonds7

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one (PubChem CID 134290337) has the molecular formula C21H20ClF2N3O3 and a molecular weight of 435.86 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one
PubChem CID134290337
Molecular FormulaC21H20ClF2N3O3
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one
SMILESCCc1cc(OC)c(OC)cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H20ClF2N3O3/c1-4-13-8-18(29-2)19(30-3)9-17(13)25-21-26-20(28)16(24)11-27(21)10-12-5-6-15(23)14(22)7-12/h5-9,11H,4,10H2,1-3H3,(H,25,26,28)
InChIKeyFYIAHAQWGUOBIM-UHFFFAOYSA-N
XLogP4.55
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 54.55
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-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one (CID 134290337) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one is CCc1cc(OC)c(OC)cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one?
The InChIKey is FYIAHAQWGUOBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O3/c1-4-13-8-18(29-2)19(30-3)9-17(13)25-21-26-20(28)16(24)11-27(21)10-12-5-6-15(23)14(22)7-12/h5-9,11H,4,10H2,1-3H3,(H,25,26,28).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one has a molecular weight of 435.86 g/mol, XLogP of 4.55, 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-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one is sourced from PubChem (CID 134290337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).