2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C74H72Cl3N13O9 — CID 160618123

About 2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 160618123) has the molecular formula C74H72Cl3N13O9 and a molecular weight of 1393.83 g/mol. Its IUPAC name is 2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 160618123
• Molecular Formula: C74H72Cl3N13O9
• Molecular Weight: 1393.83 g/mol
• Exact Mass: 1391.46
• IUPAC Name: 2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: CN(C)c1nc(Cc2ccc(N(C)C(=O)/C=C/c3ccccc3)cc2)nc(Cl)c1CC(=O)O.CN(C)c1nc(Cc2ccc(N(C)C(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O.CN(C)c1nc(Cc2ccc(N(C)C(=O)c3ccccc3)cc2)nc(Cl)c1CC(=O)O
• InChI: InChI=1S/C26H24ClN5O3.C25H25ClN4O3.C23H23ClN4O3/c1-31(2)25-19(15-23(33)34)24(27)29-22(30-25)14-16-8-11-18(12-9-16)32(3)26(35)21-13-10-17-6-4-5-7-20(17)28-21;1-29(2)25-20(16-23(32)33)24(26)27-21(28-25)15-18-9-12-19(13-10-18)30(3)22(31)14-11-17-7-5-4-6-8-17;1-27(2)22-18(14-20(29)30)21(24)25-19(26-22)13-15-9-11-17(12-10-15)28(3)23(31)16-7-5-4-6-8-16/h4-13H,14-15H2,1-3H3,(H,33,34);4-14H,15-16H2,1-3H3,(H,32,33);4-12H,13-14H2,1-3H3,(H,29,30)/b;14-11+
• InChIKey: RGIVEOQDMCVCQZ-KRIRFGODSA-N
• XLogP: 12.02
• TPSA: 272.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.83
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 160618123) is 2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

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

The canonical SMILES for 2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(N(C)C(=O)/C=C/c3ccccc3)cc2)nc(Cl)c1CC(=O)O.CN(C)c1nc(Cc2ccc(N(C)C(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O.CN(C)c1nc(Cc2ccc(N(C)C(=O)c3ccccc3)cc2)nc(Cl)c1CC(=O)O.

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

The InChIKey is RGIVEOQDMCVCQZ-KRIRFGODSA-N. The full InChI is InChI=1S/C26H24ClN5O3.C25H25ClN4O3.C23H23ClN4O3/c1-31(2)25-19(15-23(33)34)24(27)29-22(30-25)14-16-8-11-18(12-9-16)32(3)26(35)21-13-10-17-6-4-5-7-20(17)28-21;1-29(2)25-20(16-23(32)33)24(26)27-21(28-25)15-18-9-12-19(13-10-18)30(3)22(31)14-11-17-7-5-4-6-8-17;1-27(2)22-18(14-20(29)30)21(24)25-19(26-22)13-15-9-11-17(12-10-15)28(3)23(31)16-7-5-4-6-8-16/h4-13H,14-15H2,1-3H3,(H,33,34);4-14H,15-16H2,1-3H3,(H,32,33);4-12H,13-14H2,1-3H3,(H,29,30)/b;14-11+;.

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

2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1393.83 g/mol, XLogP of 12.02, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 160618123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).