5-[[2-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

C22H20F3N7O6 — CID 56655420

About 5-[[2-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

5-[[2-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 56655420) has the molecular formula C22H20F3N7O6 and a molecular weight of 535.44 g/mol. Its IUPAC name is 5-[[2-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[[2-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 56655420
• Molecular Formula: C22H20F3N7O6
• Molecular Weight: 535.44 g/mol
• Exact Mass: 535.14
• IUPAC Name: 5-[[2-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1N(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H19N7O4.C2HF3O2/c1-11-4-5-13(9-15(11)26(2)3)23-19-21-10-16(27(29)30)18(25-19)22-12-6-7-17-14(8-12)24-20(28)31-17;3-2(4,5)1(6)7/h4-10H,1-3H3,(H,24,28)(H2,21,22,23,25);(H,6,7)
• InChIKey: YVRYSNGXLGNLFO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 179.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[[2-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[[2-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (CID 56655420) is 5-[[2-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[[2-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is Cc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1N(C)C.O=C(O)C(F)(F)F.

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

The InChIKey is YVRYSNGXLGNLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4.C2HF3O2/c1-11-4-5-13(9-15(11)26(2)3)23-19-21-10-16(27(29)30)18(25-19)22-12-6-7-17-14(8-12)24-20(28)31-17;3-2(4,5)1(6)7/h4-10H,1-3H3,(H,24,28)(H2,21,22,23,25);(H,6,7).

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

5-[[2-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 535.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56655420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).