methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate

C30H28ClN3O5 — CID 160775736

About methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate

methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate (PubChem CID 160775736) has the molecular formula C30H28ClN3O5 and a molecular weight of 546.02 g/mol. Its IUPAC name is methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate
• PubChem CID: 160775736
• Molecular Formula: C30H28ClN3O5
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.17
• IUPAC Name: methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate
• SMILES: CCC(=O)Cc1cnc(Nc2ccc(Oc3cccc(CC(=O)OC)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C30H28ClN3O5/c1-3-25(35)17-22-18-32-30(34(29(22)37)19-20-7-9-23(31)10-8-20)33-24-11-13-26(14-12-24)39-27-6-4-5-21(15-27)16-28(36)38-2/h4-15,18H,3,16-17,19H2,1-2H3,(H,32,33)
• InChIKey: RZXMTLCKSSBUQU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate?

The IUPAC name of methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate (CID 160775736) is methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate is CCC(=O)Cc1cnc(Nc2ccc(Oc3cccc(CC(=O)OC)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate?

The InChIKey is RZXMTLCKSSBUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O5/c1-3-25(35)17-22-18-32-30(34(29(22)37)19-20-7-9-23(31)10-8-20)33-24-11-13-26(14-12-24)39-27-6-4-5-21(15-27)16-28(36)38-2/h4-15,18H,3,16-17,19H2,1-2H3,(H,32,33).

What are the key properties of methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate?

methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate has a molecular weight of 546.02 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate is sourced from PubChem (CID 160775736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).