2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C71H68Cl3F3N12O11S — CID 162064381

About 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 162064381) has the molecular formula C71H68Cl3F3N12O11S and a molecular weight of 1460.82 g/mol. Its IUPAC name is 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 162064381
• Molecular Formula: C71H68Cl3F3N12O11S
• Molecular Weight: 1460.82 g/mol
• Exact Mass: 1458.39
• IUPAC Name: 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(Cl)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)cc2)nc(Cl)c1CC(=O)O.Cc1ccc(/C=C/C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)cc1
• InChI: InChI=1S/C25H25ClN4O3.C23H20ClF3N4O3.C23H23ClN4O5S/c1-16-4-6-17(7-5-16)10-13-22(31)27-19-11-8-18(9-12-19)14-21-28-24(26)20(15-23(32)33)25(29-21)30(2)3;1-31(2)21-17(12-19(32)33)20(24)29-18(30-21)11-13-3-9-16(10-4-13)28-22(34)14-5-7-15(8-6-14)23(25,26)27;1-28(2)22-18(13-20(29)30)21(24)26-19(27-22)12-14-4-8-16(9-5-14)25-23(31)15-6-10-17(11-7-15)34(3,32)33/h4-13H,14-15H2,1-3H3,(H,27,31)(H,32,33);3-10H,11-12H2,1-2H3,(H,28,34)(H,32,33);4-11H,12-13H2,1-3H3,(H,25,31)(H,29,30)/b13-10+
• InChIKey: ZAGKSEMCJCMIIS-JFXLULTRSA-N
• XLogP: 12.13
• TPSA: 320.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1460.82
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 162064381) is 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(Cl)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)cc2)nc(Cl)c1CC(=O)O.Cc1ccc(/C=C/C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)cc1.

What is the InChIKey of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The InChIKey is ZAGKSEMCJCMIIS-JFXLULTRSA-N. The full InChI is InChI=1S/C25H25ClN4O3.C23H20ClF3N4O3.C23H23ClN4O5S/c1-16-4-6-17(7-5-16)10-13-22(31)27-19-11-8-18(9-12-19)14-21-28-24(26)20(15-23(32)33)25(29-21)30(2)3;1-31(2)21-17(12-19(32)33)20(24)29-18(30-21)11-13-3-9-16(10-4-13)28-22(34)14-5-7-15(8-6-14)23(25,26)27;1-28(2)22-18(13-20(29)30)21(24)26-19(27-22)12-14-4-8-16(9-5-14)25-23(31)15-6-10-17(11-7-15)34(3,32)33/h4-13H,14-15H2,1-3H3,(H,27,31)(H,32,33);3-10H,11-12H2,1-2H3,(H,28,34)(H,32,33);4-11H,12-13H2,1-3H3,(H,25,31)(H,29,30)/b13-10+;;.

What are the key properties of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1460.82 g/mol, XLogP of 12.13, 23 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methylsulfonylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 162064381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).