2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C81H87ClN16O9 — CID 158667155

About 2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 158667155) has the molecular formula C81H87ClN16O9 and a molecular weight of 1464.14 g/mol. Its IUPAC name is 2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 158667155
• Molecular Formula: C81H87ClN16O9
• Molecular Weight: 1464.14 g/mol
• Exact Mass: 1462.65
• IUPAC Name: 2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)nc(N(C)C)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(N(C)C)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(N2CCCC2)c1CC(=O)O
• InChI: InChI=1S/C29H30N6O3.C26H28ClN5O3.C26H29N5O3/c1-34(2)27-22(18-26(36)37)28(35-15-5-6-16-35)33-25(32-27)17-19-9-12-21(13-10-19)30-29(38)24-14-11-20-7-3-4-8-23(20)31-24;1-31(2)25-21(16-24(34)35)26(32(3)4)30-22(29-25)15-18-7-12-20(13-8-18)28-23(33)14-9-17-5-10-19(27)11-6-17;1-30(2)25-21(17-24(33)34)26(31(3)4)29-22(28-25)16-19-10-13-20(14-11-19)27-23(32)15-12-18-8-6-5-7-9-18/h3-4,7-14H,5-6,15-18H2,1-2H3,(H,30,38)(H,36,37);5-14H,15-16H2,1-4H3,(H,28,33)(H,34,35);5-15H,16-17H2,1-4H3,(H,27,32)(H,33,34)/b;14-9+;15-12+
• InChIKey: IDMQVWXXKPGIIS-MVKSDYMNSA-N
• XLogP: 11.77
• TPSA: 308.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1464.14
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 158667155) is 2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)nc(N(C)C)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(N(C)C)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(N2CCCC2)c1CC(=O)O.

What is the InChIKey of 2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?

The InChIKey is IDMQVWXXKPGIIS-MVKSDYMNSA-N. The full InChI is InChI=1S/C29H30N6O3.C26H28ClN5O3.C26H29N5O3/c1-34(2)27-22(18-26(36)37)28(35-15-5-6-16-35)33-25(32-27)17-19-9-12-21(13-10-19)30-29(38)24-14-11-20-7-3-4-8-23(20)31-24;1-31(2)25-21(16-24(34)35)26(32(3)4)30-22(29-25)15-18-7-12-20(13-8-18)28-23(33)14-9-17-5-10-19(27)11-6-17;1-30(2)25-21(17-24(33)34)26(31(3)4)29-22(28-25)16-19-10-13-20(14-11-19)27-23(32)15-12-18-8-6-5-7-9-18/h3-4,7-14H,5-6,15-18H2,1-2H3,(H,30,38)(H,36,37);5-14H,15-16H2,1-4H3,(H,28,33)(H,34,35);5-15H,16-17H2,1-4H3,(H,27,32)(H,33,34)/b;14-9+;15-12+.

What are the key properties of 2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?

2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1464.14 g/mol, XLogP of 11.77, 26 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-bis(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158667155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).