methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid

C24H23F3N6O6 — CID 56651984

About methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid

methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 56651984) has the molecular formula C24H23F3N6O6 and a molecular weight of 548.48 g/mol. Its IUPAC name is methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 56651984
• Molecular Formula: C24H23F3N6O6
• Molecular Weight: 548.48 g/mol
• Exact Mass: 548.16
• IUPAC Name: methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1cnc(Nc2ccc(C)c(N(C)C)c2)nc1Nc1ccc2oc(=O)[nH]c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H22N6O4.C2HF3O2/c1-12-5-6-14(10-17(12)28(2)3)25-21-23-11-15(20(29)31-4)19(27-21)24-13-7-8-18-16(9-13)26-22(30)32-18;3-2(4,5)1(6)7/h5-11H,1-4H3,(H,26,30)(H2,23,24,25,27);(H,6,7)
• InChIKey: BTBFLTHSGSQXNF-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 162.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid (CID 56651984) is methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cnc(Nc2ccc(C)c(N(C)C)c2)nc1Nc1ccc2oc(=O)[nH]c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is BTBFLTHSGSQXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4.C2HF3O2/c1-12-5-6-14(10-17(12)28(2)3)25-21-23-11-15(20(29)31-4)19(27-21)24-13-7-8-18-16(9-13)26-22(30)32-18;3-2(4,5)1(6)7/h5-11H,1-4H3,(H,26,30)(H2,23,24,25,27);(H,6,7).

What are the key properties of methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid?

methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 548.48 g/mol, XLogP of 4.19, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56651984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).