2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C81H86Cl2F3N15O12 — CID 160780871

About 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 160780871) has the molecular formula C81H86Cl2F3N15O12 and a molecular weight of 1589.57 g/mol. Its IUPAC name is 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 160780871
• Molecular Formula: C81H86Cl2F3N15O12
• Molecular Weight: 1589.57 g/mol
• Exact Mass: 1587.59
• IUPAC Name: 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(N2CCOCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N2CCOCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(N2CCOCC2)c1CC(=O)O
• InChI: InChI=1S/C28H31N5O4.C27H28F3N5O4.C26H27Cl2N5O4/c1-32(2)27-23(19-26(35)36)28(33-14-16-37-17-15-33)31-24(30-27)18-21-8-11-22(12-9-21)29-25(34)13-10-20-6-4-3-5-7-20;1-34(2)24-21(16-23(36)37)25(35-11-13-39-14-12-35)33-22(32-24)15-17-3-9-20(10-4-17)31-26(38)18-5-7-19(8-6-18)27(28,29)30;1-32(2)24-19(15-23(34)35)25(33-9-11-37-12-10-33)31-22(30-24)13-16-3-6-18(7-4-16)29-26(36)17-5-8-20(27)21(28)14-17/h3-13H,14-19H2,1-2H3,(H,29,34)(H,35,36);3-10H,11-16H2,1-2H3,(H,31,38)(H,36,37);3-8,14H,9-13,15H2,1-2H3,(H,29,36)(H,34,35)/b13-10+
• InChIKey: SAOCINONBQWNQV-JFXLULTRSA-N
• XLogP: 11.27
• TPSA: 323.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1589.57
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 160780871) is 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(N2CCOCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N2CCOCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(N2CCOCC2)c1CC(=O)O.

What is the InChIKey of 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The InChIKey is SAOCINONBQWNQV-JFXLULTRSA-N. The full InChI is InChI=1S/C28H31N5O4.C27H28F3N5O4.C26H27Cl2N5O4/c1-32(2)27-23(19-26(35)36)28(33-14-16-37-17-15-33)31-24(30-27)18-21-8-11-22(12-9-21)29-25(34)13-10-20-6-4-3-5-7-20;1-34(2)24-21(16-23(36)37)25(35-11-13-39-14-12-35)33-22(32-24)15-17-3-9-20(10-4-17)31-26(38)18-5-7-19(8-6-18)27(28,29)30;1-32(2)24-19(15-23(34)35)25(33-9-11-37-12-10-33)31-22(30-24)13-16-3-6-18(7-4-16)29-26(36)17-5-8-20(27)21(28)14-17/h3-13H,14-19H2,1-2H3,(H,29,34)(H,35,36);3-10H,11-16H2,1-2H3,(H,31,38)(H,36,37);3-8,14H,9-13,15H2,1-2H3,(H,29,36)(H,34,35)/b13-10+;;.

What are the key properties of 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1589.57 g/mol, XLogP of 11.27, 25 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 160780871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).