3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one

C25H27ClFN3O4 — CID 158936703

IUPAC3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one
SMILESCC(C)Oc1ccc(Nc2ncc(CC(=O)C(C)(C)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C25H27ClFN3O4/c1-15(2)34-21-10-9-19(12-20(21)27)29-24-28-13-17(11-22(31)25(3,4)33)23(32)30(24)14-16-5-7-18(26)8-6-16/h5-10,12-13,15,33H,11,14H2,1-4H3,(H,28,29)
InChIKeyJJSUYFIQXOPCEJ-UHFFFAOYSA-N
MW487.96 g/mol
LogP4.50
Rot. Bonds9

About 3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one

3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one (PubChem CID 158936703) has the molecular formula C25H27ClFN3O4 and a molecular weight of 487.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one
PubChem CID158936703
Molecular FormulaC25H27ClFN3O4
Molecular Weight487.96 g/mol
Exact Mass487.17
IUPAC Name3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one
SMILESCC(C)Oc1ccc(Nc2ncc(CC(=O)C(C)(C)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C25H27ClFN3O4/c1-15(2)34-21-10-9-19(12-20(21)27)29-24-28-13-17(11-22(31)25(3,4)33)23(32)30(24)14-16-5-7-18(26)8-6-16/h5-10,12-13,15,33H,11,14H2,1-4H3,(H,28,29)
InChIKeyJJSUYFIQXOPCEJ-UHFFFAOYSA-N
XLogP4.50
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one (CID 158936703) is 3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one is CC(C)Oc1ccc(Nc2ncc(CC(=O)C(C)(C)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one?
The InChIKey is JJSUYFIQXOPCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O4/c1-15(2)34-21-10-9-19(12-20(21)27)29-24-28-13-17(11-22(31)25(3,4)33)23(32)30(24)14-16-5-7-18(26)8-6-16/h5-10,12-13,15,33H,11,14H2,1-4H3,(H,28,29).
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one?
3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one has a molecular weight of 487.96 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-5-(3-hydroxy-3-methyl-2-oxobutyl)pyrimidin-4-one is sourced from PubChem (CID 158936703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).