2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C50H55F3N10O6 — CID 123722523

About 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 123722523) has the molecular formula C50H55F3N10O6 and a molecular weight of 956.99 g/mol. Its IUPAC name is 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 123722523
• Molecular Formula: C50H55F3N10O6
• Molecular Weight: 956.99 g/mol
• Exact Mass: 956.45
• IUPAC Name: 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: CN(C)c1nc(Cc2ccc(N[13C](=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1C[13C](=O)O.Cc1ccc([13C](=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c(C[13C](=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1
• InChI: InChI=1S/C25H26F3N5O3.C25H29N5O3/c1-32(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;1-16-6-10-18(11-7-16)25(33)26-19-12-8-17(9-13-19)14-21-27-23(29(2)3)20(15-22(31)32)24(28-21)30(4)5/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35);6-13H,14-15H2,1-5H3,(H,26,33)(H,31,32)/i21+1,24+1;2+1,3+1,4+1,5+1,22+1,25+1
• InChIKey: CMTABQWWXBNKDP-ZGVXSWIHSA-N
• XLogP: 7.48
• TPSA: 197.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.99
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 123722523) is 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(N[13C](=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1C[13C](=O)O.Cc1ccc([13C](=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c(C[13C](=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1.

What is the InChIKey of 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The InChIKey is CMTABQWWXBNKDP-ZGVXSWIHSA-N. The full InChI is InChI=1S/C25H26F3N5O3.C25H29N5O3/c1-32(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;1-16-6-10-18(11-7-16)25(33)26-19-12-8-17(9-13-19)14-21-27-23(29(2)3)20(15-22(31)32)24(28-21)30(4)5/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35);6-13H,14-15H2,1-5H3,(H,26,33)(H,31,32)/i21+1,24+1;2+1,3+1,4+1,5+1,22+1,25+1.

What are the key properties of 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 956.99 g/mol, XLogP of 7.48, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 123722523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).