2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate

C103H119ClF6N24O16 — CID 160807288

About 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate

2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate (PubChem CID 160807288) has the molecular formula C103H119ClF6N24O16 and a molecular weight of 2098.68 g/mol. Its IUPAC name is 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate.

Molecular Properties

• Compound Name: 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
• PubChem CID: 160807288
• Molecular Formula: C103H119ClF6N24O16
• Molecular Weight: 2098.68 g/mol
• Exact Mass: 2096.88
• IUPAC Name: 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
• SMILES: CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O.COC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)nc1N(C)C.COC(=O)Cc1c(N(C)C)nc(Cc2ccc(N)cc2)nc1N(C)C.COC(=O)Cc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N(C)C.COC(=O)Cc1c(N(C)C)nc(Cc2ccc([N+](=O)[O-])cc2)nc1N(C)C
• InChI: InChI=1S/C26H28F3N5O3.C25H26F3N5O3.C18H23N5O4.C18H25N5O2.C16H17ClN4O4/c1-33(2)23-20(15-22(35)37-5)24(34(3)4)32-21(31-23)14-16-6-12-19(13-7-16)30-25(36)17-8-10-18(11-9-17)26(27,28)29;1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28;1-21(2)17-14(11-16(24)27-5)18(22(3)4)20-15(19-17)10-12-6-8-13(9-7-12)23(25)26;1-22(2)17-14(11-16(24)25-5)18(23(3)4)21-15(20-17)10-12-6-8-13(19)9-7-12;1-20(2)16-12(9-14(22)25-3)15(17)18-13(19-16)8-10-4-6-11(7-5-10)21(23)24/h6-13H,14-15H2,1-5H3,(H,30,36);5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35);6-9H,10-11H2,1-5H3;6-9H,10-11,19H2,1-5H3;4-7H,8-9H2,1-3H3
• InChIKey: SDVXRWCJECSZGS-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 471.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2098.68
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate?

The IUPAC name of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate (CID 160807288) is 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate.

What is the SMILES notation for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate?

The canonical SMILES for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O.COC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)nc1N(C)C.COC(=O)Cc1c(N(C)C)nc(Cc2ccc(N)cc2)nc1N(C)C.COC(=O)Cc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N(C)C.COC(=O)Cc1c(N(C)C)nc(Cc2ccc([N+](=O)[O-])cc2)nc1N(C)C.

What is the InChIKey of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate?

The InChIKey is SDVXRWCJECSZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3.C25H26F3N5O3.C18H23N5O4.C18H25N5O2.C16H17ClN4O4/c1-33(2)23-20(15-22(35)37-5)24(34(3)4)32-21(31-23)14-16-6-12-19(13-7-16)30-25(36)17-8-10-18(11-9-17)26(27,28)29;1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28;1-21(2)17-14(11-16(24)27-5)18(22(3)4)20-15(19-17)10-12-6-8-13(9-7-12)23(25)26;1-22(2)17-14(11-16(24)25-5)18(23(3)4)21-15(20-17)10-12-6-8-13(19)9-7-12;1-20(2)16-12(9-14(22)25-3)15(17)18-13(19-16)8-10-4-6-11(7-5-10)21(23)24/h6-13H,14-15H2,1-5H3,(H,30,36);5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35);6-9H,10-11H2,1-5H3;6-9H,10-11,19H2,1-5H3;4-7H,8-9H2,1-3H3.

What are the key properties of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate?

2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate has a molecular weight of 2098.68 g/mol, XLogP of 14.01, 35 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 160807288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).