2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid

C50H47F3N10O6 — CID 123799996

About 2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid

2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (PubChem CID 123799996) has the molecular formula C50H47F3N10O6 and a molecular weight of 944.95 g/mol. Its IUPAC name is 2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
• PubChem CID: 123799996
• Molecular Formula: C50H47F3N10O6
• Molecular Weight: 944.95 g/mol
• Exact Mass: 944.38
• IUPAC Name: 2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
• SMILES: CN(C)c1nc(Cc2ccc(N[13C](=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc2c1CC(=O)O.Cc1ccc([13C](=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c(CC(=O)O)c4nccn34)cc2)cc1
• InChI: InChI=1S/C25H22F3N5O3.C25H25N5O3/c1-32(2)23-19(14-21(34)35)22-29-11-12-33(22)20(31-23)13-15-3-9-18(10-4-15)30-24(36)16-5-7-17(8-6-16)25(26,27)28;1-16-4-8-18(9-5-16)25(33)27-19-10-6-17(7-11-19)14-21-28-24(29(2)3)20(15-22(31)32)23-26-12-13-30(21)23/h3-12H,13-14H2,1-2H3,(H,30,36)(H,34,35);4-13H,14-15H2,1-3H3,(H,27,33)(H,31,32)/i24+1;2+1,3+1,25+1
• InChIKey: CNVPOUMEGUHTFE-LPGTXHCYSA-N
• XLogP: 7.86
• TPSA: 199.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.95
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?

The IUPAC name of 2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (CID 123799996) is 2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.

What is the SMILES notation for 2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?

The canonical SMILES for 2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is CN(C)c1nc(Cc2ccc(N[13C](=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc2c1CC(=O)O.Cc1ccc([13C](=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c(CC(=O)O)c4nccn34)cc2)cc1.

What is the InChIKey of 2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?

The InChIKey is CNVPOUMEGUHTFE-LPGTXHCYSA-N. The full InChI is InChI=1S/C25H22F3N5O3.C25H25N5O3/c1-32(2)23-19(14-21(34)35)22-29-11-12-33(22)20(31-23)13-15-3-9-18(10-4-15)30-24(36)16-5-7-17(8-6-16)25(26,27)28;1-16-4-8-18(9-5-16)25(33)27-19-10-6-17(7-11-19)14-21-28-24(29(2)3)20(15-22(31)32)23-26-12-13-30(21)23/h3-12H,13-14H2,1-2H3,(H,30,36)(H,34,35);4-13H,14-15H2,1-3H3,(H,27,33)(H,31,32)/i24+1;2+1,3+1,25+1.

What are the key properties of 2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?

2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid has a molecular weight of 944.95 g/mol, XLogP of 7.86, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[di((113C)methyl)amino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid;2-[7-(dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is sourced from PubChem (CID 123799996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).