2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate

C63H49Cl3F6N12O8 — CID 160801962

About 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate

2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate (PubChem CID 160801962) has the molecular formula C63H49Cl3F6N12O8 and a molecular weight of 1322.51 g/mol. Its IUPAC name is 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate.

Molecular Properties

• Compound Name: 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
• PubChem CID: 160801962
• Molecular Formula: C63H49Cl3F6N12O8
• Molecular Weight: 1322.51 g/mol
• Exact Mass: 1320.28
• IUPAC Name: 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
• SMILES: COC(=O)Cc1c(Cl)nc(Cc2ccc(N)cc2)n2ccnc12.COC(=O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12
• InChI: InChI=1S/C24H18ClF3N4O3.C23H16ClF3N4O3.C16H15ClN4O2/c1-35-20(33)13-18-21(25)31-19(32-11-10-29-22(18)32)12-14-2-8-17(9-3-14)30-23(34)15-4-6-16(7-5-15)24(26,27)28;24-20-17(12-19(32)33)21-28-9-10-31(21)18(30-20)11-13-1-7-16(8-2-13)29-22(34)14-3-5-15(6-4-14)23(25,26)27;1-23-14(22)9-12-15(17)20-13(21-7-6-19-16(12)21)8-10-2-4-11(18)5-3-10/h2-11H,12-13H2,1H3,(H,30,34);1-10H,11-12H2,(H,29,34)(H,32,33);2-7H,8-9,18H2,1H3
• InChIKey: SDENZINAVARQCM-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 264.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.51
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?

The IUPAC name of 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate (CID 160801962) is 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate.

What is the SMILES notation for 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?

The canonical SMILES for 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate is COC(=O)Cc1c(Cl)nc(Cc2ccc(N)cc2)n2ccnc12.COC(=O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.

What is the InChIKey of 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?

The InChIKey is SDENZINAVARQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3.C23H16ClF3N4O3.C16H15ClN4O2/c1-35-20(33)13-18-21(25)31-19(32-11-10-29-22(18)32)12-14-2-8-17(9-3-14)30-23(34)15-4-6-16(7-5-15)24(26,27)28;24-20-17(12-19(32)33)21-28-9-10-31(21)18(30-20)11-13-1-7-16(8-2-13)29-22(34)14-3-5-15(6-4-14)23(25,26)27;1-23-14(22)9-12-15(17)20-13(21-7-6-19-16(12)21)8-10-2-4-11(18)5-3-10/h2-11H,12-13H2,1H3,(H,30,34);1-10H,11-12H2,(H,29,34)(H,32,33);2-7H,8-9,18H2,1H3.

What are the key properties of 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?

2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate has a molecular weight of 1322.51 g/mol, XLogP of 12.10, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;methyl 2-[5-[(4-aminophenyl)methyl]-7-chloroimidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate is sourced from PubChem (CID 160801962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).