2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

C20H19ClFN3O2 — CID 134290553

IUPAC2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1ccc(Cl)cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)cc1
InChIInChI=1S/C20H19ClFN3O2/c1-3-14-6-7-15(21)10-17(14)23-20-24-19(26)18(27-2)12-25(20)11-13-4-8-16(22)9-5-13/h4-10,12H,3,11H2,1-2H3,(H,23,24,26)
InChIKeyLXSSKUPQFAHAGH-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.40
Rot. Bonds6

About 2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290553) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290553
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1ccc(Cl)cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)cc1
InChIInChI=1S/C20H19ClFN3O2/c1-3-14-6-7-15(21)10-17(14)23-20-24-19(26)18(27-2)12-25(20)11-13-4-8-16(22)9-5-13/h4-10,12H,3,11H2,1-2H3,(H,23,24,26)
InChIKeyLXSSKUPQFAHAGH-UHFFFAOYSA-N
XLogP4.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290553) is 2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is CCc1ccc(Cl)cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)cc1.
What is the InChIKey of 2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is LXSSKUPQFAHAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-3-14-6-7-15(21)10-17(14)23-20-24-19(26)18(27-2)12-25(20)11-13-4-8-16(22)9-5-13/h4-10,12H,3,11H2,1-2H3,(H,23,24,26).
What are the key properties of 2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 387.84 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).