3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid

C57H51Cl2N7O10 — CID 158528164

About 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid

3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid (PubChem CID 158528164) has the molecular formula C57H51Cl2N7O10 and a molecular weight of 1064.98 g/mol. Its IUPAC name is 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid
• PubChem CID: 158528164
• Molecular Formula: C57H51Cl2N7O10
• Molecular Weight: 1064.98 g/mol
• Exact Mass: 1063.31
• IUPAC Name: 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid
• SMILES: CCn1c(=O)cc(Nc2ccc(Oc3cncc(C(=O)O)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O.O=C(O)c1cccc(Oc2ccc(Nc3ncc(CC(=O)C4CCCCC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)c1
• InChI: InChI=1S/C32H30ClN3O5.C25H21ClN4O5/c33-25-11-9-21(10-12-25)20-36-30(38)24(18-29(37)22-5-2-1-3-6-22)19-34-32(36)35-26-13-15-27(16-14-26)41-28-8-4-7-23(17-28)31(39)40;1-2-29-23(31)12-22(30(25(29)34)15-16-3-5-18(26)6-4-16)28-19-7-9-20(10-8-19)35-21-11-17(24(32)33)13-27-14-21/h4,7-17,19,22H,1-3,5-6,18,20H2,(H,34,35)(H,39,40);3-14,28H,2,15H2,1H3,(H,32,33)
• InChIKey: HNAQAXVZIHYBGS-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 225.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.98
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid?

The IUPAC name of 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid (CID 158528164) is 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid is CCn1c(=O)cc(Nc2ccc(Oc3cncc(C(=O)O)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O.O=C(O)c1cccc(Oc2ccc(Nc3ncc(CC(=O)C4CCCCC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)c1.

What is the InChIKey of 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid?

The InChIKey is HNAQAXVZIHYBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O5.C25H21ClN4O5/c33-25-11-9-21(10-12-25)20-36-30(38)24(18-29(37)22-5-2-1-3-6-22)19-34-32(36)35-26-13-15-27(16-14-26)41-28-8-4-7-23(17-28)31(39)40;1-2-29-23(31)12-22(30(25(29)34)15-16-3-5-18(26)6-4-16)28-19-7-9-20(10-8-19)35-21-11-17(24(32)33)13-27-14-21/h4,7-17,19,22H,1-3,5-6,18,20H2,(H,34,35)(H,39,40);3-14,28H,2,15H2,1H3,(H,32,33).

What are the key properties of 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid?

3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 1064.98 g/mol, XLogP of 11.23, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 158528164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).