2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C76H76Cl2N12O10 — CID 161288810

About 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 161288810) has the molecular formula C76H76Cl2N12O10 and a molecular weight of 1388.42 g/mol. Its IUPAC name is 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 161288810
• Molecular Formula: C76H76Cl2N12O10
• Molecular Weight: 1388.42 g/mol
• Exact Mass: 1386.52
• IUPAC Name: 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: COCc1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N(C)C)c1CC(=O)O.Cc1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(N(C)C)c1CC(=O)O.Cc1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(N(C)C)c1CC(=O)O
• InChI: InChI=1S/C28H28N4O4.C25H26N4O3.C23H22Cl2N4O3/c1-32(2)27-23(16-26(33)34)24(17-36-3)30-25(31-27)14-18-8-12-22(13-9-18)29-28(35)21-11-10-19-6-4-5-7-20(19)15-21;1-17-21(16-24(31)32)25(29(2)3)28-22(26-17)15-19-9-12-20(13-10-19)27-23(30)14-11-18-7-5-4-6-8-18;1-13-17(12-21(30)31)22(29(2)3)28-20(26-13)10-14-4-7-16(8-5-14)27-23(32)15-6-9-18(24)19(25)11-15/h4-13,15H,14,16-17H2,1-3H3,(H,29,35)(H,33,34);4-14H,15-16H2,1-3H3,(H,27,30)(H,31,32);4-9,11H,10,12H2,1-3H3,(H,27,32)(H,30,31)/b;14-11+
• InChIKey: VGBOMNZSRKFUSF-KRIRFGODSA-N
• XLogP: 12.66
• TPSA: 295.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1388.42
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	6
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-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 161288810) is 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]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-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is COCc1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N(C)C)c1CC(=O)O.Cc1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(N(C)C)c1CC(=O)O.Cc1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(N(C)C)c1CC(=O)O.

What is the InChIKey of 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The InChIKey is VGBOMNZSRKFUSF-KRIRFGODSA-N. The full InChI is InChI=1S/C28H28N4O4.C25H26N4O3.C23H22Cl2N4O3/c1-32(2)27-23(16-26(33)34)24(17-36-3)30-25(31-27)14-18-8-12-22(13-9-18)29-28(35)21-11-10-19-6-4-5-7-20(19)15-21;1-17-21(16-24(31)32)25(29(2)3)28-22(26-17)15-19-9-12-20(13-10-19)27-23(30)14-11-18-7-5-4-6-8-18;1-13-17(12-21(30)31)22(29(2)3)28-20(26-13)10-14-4-7-16(8-5-14)27-23(32)15-6-9-18(24)19(25)11-15/h4-13,15H,14,16-17H2,1-3H3,(H,29,35)(H,33,34);4-14H,15-16H2,1-3H3,(H,27,30)(H,31,32);4-9,11H,10,12H2,1-3H3,(H,27,32)(H,30,31)/b;14-11+;.

What are the key properties of 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1388.42 g/mol, XLogP of 12.66, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-methylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-methyl-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 161288810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).