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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C166H176Cl3N31O18 — CID 160950270

IUPAC2-[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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(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)c3ccc(Cl)c(Cl)c3)cc2)nc(N(C)C)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(N2CCCC2)c1CC(=O)O
InChIInChI=1S/C31H33N5O3.C30H31N5O3.C29H30N6O3.C26H28ClN5O3.C26H29N5O3.C24H25Cl2N5O3/c1-35(2)29-26(20-28(37)38)30(36-16-6-3-7-17-36)34-27(33-29)18-21-10-14-25(15-11-21)32-31(39)24-13-12-22-8-4-5-9-23(22)19-24;1-34(2)28-25(19-27(36)37)29(35-15-5-6-16-35)33-26(32-28)17-20-9-13-24(14-10-20)31-30(38)23-12-11-21-7-3-4-8-22(21)18-23;1-34(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;1-30(2)22-17(13-21(32)33)23(31(3)4)29-20(28-22)11-14-5-8-16(9-6-14)27-24(34)15-7-10-18(25)19(26)12-15/h4-5,8-15,19H,3,6-7,16-18,20H2,1-2H3,(H,32,39)(H,37,38);3-4,7-14,18H,5-6,15-17,19H2,1-2H3,(H,31,38)(H,36,37);3-4,7-14H,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);5-10,12H,11,13H2,1-4H3,(H,27,34)(H,32,33)/b;;;14-9+;15-12+;
InChIKeySVQXUEBJXCWZLH-FXIXBPIBSA-N
MW2999.79 g/mol
LogP26.08
Rot. Bonds50

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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-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 160950270) has the molecular formula C166H176Cl3N31O18 and a molecular weight of 2999.79 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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-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 Name2-[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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID160950270
Molecular FormulaC166H176Cl3N31O18
Molecular Weight2999.79 g/mol
Exact Mass2996.29
IUPAC Name2-[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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(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)c3ccc(Cl)c(Cl)c3)cc2)nc(N(C)C)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(N2CCCC2)c1CC(=O)O
InChIInChI=1S/C31H33N5O3.C30H31N5O3.C29H30N6O3.C26H28ClN5O3.C26H29N5O3.C24H25Cl2N5O3/c1-35(2)29-26(20-28(37)38)30(36-16-6-3-7-17-36)34-27(33-29)18-21-10-14-25(15-11-21)32-31(39)24-13-12-22-8-4-5-9-23(22)19-24;1-34(2)28-25(19-27(36)37)29(35-15-5-6-16-35)33-26(32-28)17-20-9-13-24(14-10-20)31-30(38)23-12-11-21-7-3-4-8-22(21)18-23;1-34(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;1-30(2)22-17(13-21(32)33)23(31(3)4)29-20(28-22)11-14-5-8-16(9-6-14)27-24(34)15-7-10-18(25)19(26)12-15/h4-5,8-15,19H,3,6-7,16-18,20H2,1-2H3,(H,32,39)(H,37,38);3-4,7-14,18H,5-6,15-17,19H2,1-2H3,(H,31,38)(H,36,37);3-4,7-14H,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);5-10,12H,11,13H2,1-4H3,(H,27,34)(H,32,33)/b;;;14-9+;15-12+;
InChIKeySVQXUEBJXCWZLH-FXIXBPIBSA-N
XLogP26.08
TPSA604.85 Ų
H-Bond Donors12
H-Bond Acceptors37
Rotatable Bonds50
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002999.79
LogP ≤ 526.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid with MolForge

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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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 160950270) 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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-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)c3ccc(Cl)c(Cl)c3)cc2)nc(N(C)C)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCCCC2)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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-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 SVQXUEBJXCWZLH-FXIXBPIBSA-N. The full InChI is InChI=1S/C31H33N5O3.C30H31N5O3.C29H30N6O3.C26H28ClN5O3.C26H29N5O3.C24H25Cl2N5O3/c1-35(2)29-26(20-28(37)38)30(36-16-6-3-7-17-36)34-27(33-29)18-21-10-14-25(15-11-21)32-31(39)24-13-12-22-8-4-5-9-23(22)19-24;1-34(2)28-25(19-27(36)37)29(35-15-5-6-16-35)33-26(32-28)17-20-9-13-24(14-10-20)31-30(38)23-12-11-21-7-3-4-8-22(21)18-23;1-34(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;1-30(2)22-17(13-21(32)33)23(31(3)4)29-20(28-22)11-14-5-8-16(9-6-14)27-24(34)15-7-10-18(25)19(26)12-15/h4-5,8-15,19H,3,6-7,16-18,20H2,1-2H3,(H,32,39)(H,37,38);3-4,7-14,18H,5-6,15-17,19H2,1-2H3,(H,31,38)(H,36,37);3-4,7-14H,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);5-10,12H,11,13H2,1-4H3,(H,27,34)(H,32,33)/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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-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 2999.79 g/mol, XLogP of 26.08, 50 rotatable bonds, 12 hydrogen bond donors, and 37 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-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-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 160950270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).