2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C68H66ClF3N12O10 — CID 159692219

IUPAC2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3cccc(Cl)c3)cc2)ncc1CC(=O)O.COc1cccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)c1
InChIInChI=1S/C23H21F3N4O3.C23H24N4O4.C22H21ClN4O3/c1-30(2)21-16(12-20(31)32)13-27-19(29-21)11-14-3-9-18(10-4-14)28-22(33)15-5-7-17(8-6-15)23(24,25)26;1-27(2)22-17(13-21(28)29)14-24-20(26-22)11-15-7-9-18(10-8-15)25-23(30)16-5-4-6-19(12-16)31-3;1-27(2)21-16(12-20(28)29)13-24-19(26-21)10-14-6-8-18(9-7-14)25-22(30)15-4-3-5-17(23)11-15/h3-10,13H,11-12H2,1-2H3,(H,28,33)(H,31,32);4-10,12,14H,11,13H2,1-3H3,(H,25,30)(H,28,29);3-9,11,13H,10,12H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyMWOFVXNKEIEDIH-UHFFFAOYSA-N
MW1303.80 g/mol
LogP10.72
Rot. Bonds22

About 2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 159692219) has the molecular formula C68H66ClF3N12O10 and a molecular weight of 1303.80 g/mol. Its IUPAC name is 2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID159692219
Molecular FormulaC68H66ClF3N12O10
Molecular Weight1303.80 g/mol
Exact Mass1302.47
IUPAC Name2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3cccc(Cl)c3)cc2)ncc1CC(=O)O.COc1cccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)c1
InChIInChI=1S/C23H21F3N4O3.C23H24N4O4.C22H21ClN4O3/c1-30(2)21-16(12-20(31)32)13-27-19(29-21)11-14-3-9-18(10-4-14)28-22(33)15-5-7-17(8-6-15)23(24,25)26;1-27(2)22-17(13-21(28)29)14-24-20(26-22)11-15-7-9-18(10-8-15)25-23(30)16-5-4-6-19(12-16)31-3;1-27(2)21-16(12-20(28)29)13-24-19(26-21)10-14-6-8-18(9-7-14)25-22(30)15-4-3-5-17(23)11-15/h3-10,13H,11-12H2,1-2H3,(H,28,33)(H,31,32);4-10,12,14H,11,13H2,1-3H3,(H,25,30)(H,28,29);3-9,11,13H,10,12H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyMWOFVXNKEIEDIH-UHFFFAOYSA-N
XLogP10.72
TPSA295.49 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001303.80
LogP ≤ 510.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid with MolForge

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Related Compounds

N-{3-[4-(6-Chloro-pyridin-3-yl)-pyrimidin-2-ylamino]-4-methyl-phenyl}-3-difluoromethoxy-benzamide
CID 86609757
2-[[2-Chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
CID 142463975
2-[[3-Chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
CID 142463992
2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 157113778
4-[[4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propanoylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;propanoic acid;iodide
CID 157223782
2-chloro-4-(2-methylpropyl)pyridine;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;N'-cyano-2-[3-(2-methylpropyl)phenyl]ethanimidamide;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;N-methyl-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzamide;[3-(2-methylpropyl)phenyl]methylurea;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;1-(2-methylpropyl)-4-(trifluoromethyl)benzene;2-(2-methylpropyl)-5-(trifluoromethyl)pyridine;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 157231491
2-chloro-4-(2-methylpropyl)pyridine;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;1-cyano-2-[3-(2-methylpropyl)phenyl]guanidine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;4-(2,2-dimethylpropyl)-N-methylbenzamide;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzamide;[3-(2-methylpropyl)phenyl]methylurea;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine;5-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 157397105
2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide
CID 157407242
N-(6-chloro-3-pyridinyl)-4-[(E)-pent-1-enyl]benzamide;4-[(E)-4,4-dimethylpent-2-en-2-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[(E)-4,4-dimethylpent-2-en-2-yl]-N-pyrimidin-4-ylbenzamide;4-[(E)-4,4-dimethylpent-2-en-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;N-(6-methoxy-3-pyridinyl)-4-[(E)-pent-1-enyl]benzamide;N-(2-methyl-4-pyridinyl)-4-[(E)-pent-1-enyl]benzamide
CID 157733649
2-tert-butyl-5-(2-methylpropyl)phenol;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;1-cyano-2-[3-(2-methylpropyl)phenyl]guanidine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;4-(2,2-dimethylpropyl)-N-methylbenzamide;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzamide;[3-(2-methylpropyl)phenyl]methylurea;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;2-(2-methylpropyl)-5-(trifluoromethyl)pyridine;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 158074042
2-[4-Chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 158331148
2-chloro-4-(2-methylpropyl)pyridine;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;N'-cyano-2-[3-(2-methylpropyl)phenyl]ethanimidamide;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;N-methyl-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzamide;[3-(2-methylpropyl)phenyl]methylurea;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;1-(2-methylpropyl)-4-(trifluoromethyl)benzene;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine;5-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 158555976

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 159692219) is 2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3cccc(Cl)c3)cc2)ncc1CC(=O)O.COc1cccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)c1.
What is the InChIKey of 2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is MWOFVXNKEIEDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3.C23H24N4O4.C22H21ClN4O3/c1-30(2)21-16(12-20(31)32)13-27-19(29-21)11-14-3-9-18(10-4-14)28-22(33)15-5-7-17(8-6-15)23(24,25)26;1-27(2)22-17(13-21(28)29)14-24-20(26-22)11-15-7-9-18(10-8-15)25-23(30)16-5-4-6-19(12-16)31-3;1-27(2)21-16(12-20(28)29)13-24-19(26-21)10-14-6-8-18(9-7-14)25-22(30)15-4-3-5-17(23)11-15/h3-10,13H,11-12H2,1-2H3,(H,28,33)(H,31,32);4-10,12,14H,11,13H2,1-3H3,(H,25,30)(H,28,29);3-9,11,13H,10,12H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1303.80 g/mol, XLogP of 10.72, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 159692219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).