methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate

C33H32ClN3O5 — CID 158923190

About methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate

methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate (PubChem CID 158923190) has the molecular formula C33H32ClN3O5 and a molecular weight of 586.09 g/mol. Its IUPAC name is methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate
• PubChem CID: 158923190
• Molecular Formula: C33H32ClN3O5
• Molecular Weight: 586.09 g/mol
• Exact Mass: 585.20
• IUPAC Name: methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate
• SMILES: COC(=O)c1cccc(Oc2ccc(Nc3ncc(CC(=O)C4CCCCC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)c1
• InChI: InChI=1S/C33H32ClN3O5/c1-41-32(40)24-8-5-9-29(18-24)42-28-16-14-27(15-17-28)36-33-35-20-25(19-30(38)23-6-3-2-4-7-23)31(39)37(33)21-22-10-12-26(34)13-11-22/h5,8-18,20,23H,2-4,6-7,19,21H2,1H3,(H,35,36)
• InChIKey: ZYLGYWOPLQBPAJ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.09
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate?

The IUPAC name of methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate (CID 158923190) is methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate.

What is the SMILES notation for methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate?

The canonical SMILES for methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate is COC(=O)c1cccc(Oc2ccc(Nc3ncc(CC(=O)C4CCCCC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)c1.

What is the InChIKey of methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate?

The InChIKey is ZYLGYWOPLQBPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O5/c1-41-32(40)24-8-5-9-29(18-24)42-28-16-14-27(15-17-28)36-33-35-20-25(19-30(38)23-6-3-2-4-7-23)31(39)37(33)21-22-10-12-26(34)13-11-22/h5,8-18,20,23H,2-4,6-7,19,21H2,1H3,(H,35,36).

What are the key properties of methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate?

methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate has a molecular weight of 586.09 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate is sourced from PubChem (CID 158923190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).