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

C71H74Cl3N13O12 — CID 158307623

About 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-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 (PubChem CID 158307623) has the molecular formula C71H74Cl3N13O12 and a molecular weight of 1407.81 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158307623
• Molecular Formula: C71H74Cl3N13O12
• Molecular Weight: 1407.81 g/mol
• Exact Mass: 1405.46
• IUPAC Name: 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
• SMILES: CN(C)c1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)cc1.COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)cc1.COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)cc1OC
• InChI: InChI=1S/C24H26ClN5O3.C24H25ClN4O5.C23H23ClN4O4/c1-29(2)18-11-7-16(8-12-18)24(33)26-17-9-5-15(6-10-17)13-20-27-22(25)19(14-21(31)32)23(28-20)30(3)4;1-29(2)23-17(13-21(30)31)22(25)27-20(28-23)11-14-5-8-16(9-6-14)26-24(32)15-7-10-18(33-3)19(12-15)34-4;1-28(2)22-18(13-20(29)30)21(24)26-19(27-22)12-14-4-8-16(9-5-14)25-23(31)15-6-10-17(32-3)11-7-15/h5-12H,13-14H2,1-4H3,(H,26,33)(H,31,32);5-10,12H,11,13H2,1-4H3,(H,26,32)(H,30,31);4-11H,12-13H2,1-3H3,(H,25,31)(H,29,30)
• InChIKey: GNGWDIZVXLANNH-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 317.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1407.81
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 158307623) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)c1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)cc1.COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)cc1.COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)cc1OC.

What is the InChIKey of 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?

The InChIKey is GNGWDIZVXLANNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3.C24H25ClN4O5.C23H23ClN4O4/c1-29(2)18-11-7-16(8-12-18)24(33)26-17-9-5-15(6-10-17)13-20-27-22(25)19(14-21(31)32)23(28-20)30(3)4;1-29(2)23-17(13-21(30)31)22(25)27-20(28-23)11-14-5-8-16(9-6-14)26-24(32)15-7-10-18(33-3)19(12-15)34-4;1-28(2)22-18(13-20(29)30)21(24)26-19(27-22)12-14-4-8-16(9-5-14)25-23(31)15-6-10-17(32-3)11-7-15/h5-12H,13-14H2,1-4H3,(H,26,33)(H,31,32);5-10,12H,11,13H2,1-4H3,(H,26,32)(H,30,31);4-11H,12-13H2,1-3H3,(H,25,31)(H,29,30).

What are the key properties of 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-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 has a molecular weight of 1407.81 g/mol, XLogP of 11.09, 25 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158307623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).