2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C74H70BrF3N12O9 — CID 160569192

IUPAC2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCC(c1ccc(NC(=O)c2ccc3ccccc3c2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Br)cc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C27H26N4O3.C25H23F3N4O3.C22H21BrN4O3/c1-17(25-28-16-22(15-24(32)33)26(30-25)31(2)3)18-10-12-23(13-11-18)29-27(34)21-9-8-19-6-4-5-7-20(19)14-21;1-32(2)24-18(14-23(34)35)15-29-21(31-24)13-17-5-10-20(11-6-17)30-22(33)12-7-16-3-8-19(9-4-16)25(26,27)28;1-27(2)21-16(12-20(28)29)13-24-19(26-21)11-14-3-9-18(10-4-14)25-22(30)15-5-7-17(23)8-6-15/h4-14,16-17H,15H2,1-3H3,(H,29,34)(H,32,33);3-12,15H,13-14H2,1-2H3,(H,30,33)(H,34,35);3-10,13H,11-12H2,1-2H3,(H,25,30)(H,28,29)/b;12-7+;
InChIKeyRAIBYTNFSQAQEH-MIPMTANYSA-N
MW1408.35 g/mol
LogP12.93
Rot. Bonds22

About 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 160569192) has the molecular formula C74H70BrF3N12O9 and a molecular weight of 1408.35 g/mol. Its IUPAC name is 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID160569192
Molecular FormulaC74H70BrF3N12O9
Molecular Weight1408.35 g/mol
Exact Mass1406.45
IUPAC Name2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCC(c1ccc(NC(=O)c2ccc3ccccc3c2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Br)cc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C27H26N4O3.C25H23F3N4O3.C22H21BrN4O3/c1-17(25-28-16-22(15-24(32)33)26(30-25)31(2)3)18-10-12-23(13-11-18)29-27(34)21-9-8-19-6-4-5-7-20(19)14-21;1-32(2)24-18(14-23(34)35)15-29-21(31-24)13-17-5-10-20(11-6-17)30-22(33)12-7-16-3-8-19(9-4-16)25(26,27)28;1-27(2)21-16(12-20(28)29)13-24-19(26-21)11-14-3-9-18(10-4-14)25-22(30)15-5-7-17(23)8-6-15/h4-14,16-17H,15H2,1-3H3,(H,29,34)(H,32,33);3-12,15H,13-14H2,1-2H3,(H,30,33)(H,34,35);3-10,13H,11-12H2,1-2H3,(H,25,30)(H,28,29)/b;12-7+;
InChIKeyRAIBYTNFSQAQEH-MIPMTANYSA-N
XLogP12.93
TPSA286.26 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001408.35
LogP ≤ 512.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid with MolForge

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Related Compounds

2-[4-(Dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-propan-2-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-propan-2-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 157737772
N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-(1-naphthalen-2-ylethenylamino)benzamide;5-(1-cyclopropylethenylamino)-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[1-[3-(dimethylamino)phenyl]ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide
CID 157967690
N-[4-[[5-(2-amino-2-oxoethyl)-4-chloro-6-(dimethylamino)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 159232452
2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid
CID 160397854
2-[4,6-Bis(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 161618480
{4-(Dimethylamino)-2-[4-(2-naphthoylamino)benzyl]pyrimidin-5-yl)acetic acid
CID 11201517
2-[2-[[4-[(4-Bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
CID 11248380
2-[4-(Dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid
CID 59514525
2-[4-(Dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]propanoic acid
CID 66875852
2-[2-[[4-[(4-Bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid
CID 67679595
[2-[2-[[4-(Naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate
CID 90717171
2-[4-(Methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 142959731

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 160569192) is 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CC(c1ccc(NC(=O)c2ccc3ccccc3c2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Br)cc3)cc2)ncc1CC(=O)O.
What is the InChIKey of 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is RAIBYTNFSQAQEH-MIPMTANYSA-N. The full InChI is InChI=1S/C27H26N4O3.C25H23F3N4O3.C22H21BrN4O3/c1-17(25-28-16-22(15-24(32)33)26(30-25)31(2)3)18-10-12-23(13-11-18)29-27(34)21-9-8-19-6-4-5-7-20(19)14-21;1-32(2)24-18(14-23(34)35)15-29-21(31-24)13-17-5-10-20(11-6-17)30-22(33)12-7-16-3-8-19(9-4-16)25(26,27)28;1-27(2)21-16(12-20(28)29)13-24-19(26-21)11-14-3-9-18(10-4-14)25-22(30)15-5-7-17(23)8-6-15/h4-14,16-17H,15H2,1-3H3,(H,29,34)(H,32,33);3-12,15H,13-14H2,1-2H3,(H,30,33)(H,34,35);3-10,13H,11-12H2,1-2H3,(H,25,30)(H,28,29)/b;12-7+;.
What are the key properties of 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1408.35 g/mol, XLogP of 12.93, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(naphthalene-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 160569192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).