2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C68H64Cl2F4N12O10 — CID 161387053

About 2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 161387053) has the molecular formula C68H64Cl2F4N12O10 and a molecular weight of 1356.23 g/mol. Its IUPAC name is 2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 161387053
• Molecular Formula: C68H64Cl2F4N12O10
• Molecular Weight: 1356.23 g/mol
• Exact Mass: 1354.42
• IUPAC Name: 2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: CC(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)ncc1COC=O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)ncc1CC(=O)O
• InChI: InChI=1S/C23H22Cl2N4O3.C23H21F3N4O4.C22H21FN4O3/c1-13(21-26-12-16(11-20(30)31)22(28-21)29(2)3)14-4-7-17(8-5-14)27-23(32)15-6-9-18(24)19(25)10-15;1-30(2)21-16(12-20(31)32)13-27-19(29-21)11-14-3-7-17(8-4-14)28-22(33)15-5-9-18(10-6-15)34-23(24,25)26;1-27(2)21-17(13-30-14-28)12-24-20(26-21)11-15-3-9-19(10-4-15)25-22(29)16-5-7-18(23)8-6-16/h4-10,12-13H,11H2,1-3H3,(H,27,32)(H,30,31);3-10,13H,11-12H2,1-2H3,(H,28,33)(H,31,32);3-10,12,14H,11,13H2,1-2H3,(H,25,29)
• InChIKey: VSMICZUFDYRUHN-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 284.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.23
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 161387053) is 2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CC(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)ncc1COC=O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)ncc1CC(=O)O.

What is the InChIKey of 2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The InChIKey is VSMICZUFDYRUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3.C23H21F3N4O4.C22H21FN4O3/c1-13(21-26-12-16(11-20(30)31)22(28-21)29(2)3)14-4-7-17(8-5-14)27-23(32)15-6-9-18(24)19(25)10-15;1-30(2)21-16(12-20(31)32)13-27-19(29-21)11-14-3-7-17(8-4-14)28-22(33)15-5-9-18(10-6-15)34-23(24,25)26;1-27(2)21-17(13-30-14-28)12-24-20(26-21)11-15-3-9-19(10-4-15)25-22(29)16-5-7-18(23)8-6-16/h4-10,12-13H,11H2,1-3H3,(H,27,32)(H,30,31);3-10,13H,11-12H2,1-2H3,(H,28,33)(H,31,32);3-10,12,14H,11,13H2,1-2H3,(H,25,29).

What are the key properties of 2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1356.23 g/mol, XLogP of 11.99, 23 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[4-[(3,4-dichlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]methyl formate;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 161387053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).