ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate

C25H23N7O4 — CID 171626369

About ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate

ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate (PubChem CID 171626369) has the molecular formula C25H23N7O4 and a molecular weight of 485.50 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate
• PubChem CID: 171626369
• Molecular Formula: C25H23N7O4
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.18
• IUPAC Name: ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(Nc2ccn(C)n2)nc1Nc1cccc(-c2nc3ccccc3o2)c1OC
• InChI: InChI=1S/C25H23N7O4/c1-4-35-24(33)16-14-26-25(29-20-12-13-32(2)31-20)30-22(16)27-18-10-7-8-15(21(18)34-3)23-28-17-9-5-6-11-19(17)36-23/h5-14H,4H2,1-3H3,(H2,26,27,29,30,31)
• InChIKey: XXECFPJSUZVPDF-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 129.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate (CID 171626369) is ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccn(C)n2)nc1Nc1cccc(-c2nc3ccccc3o2)c1OC.

What is the InChIKey of ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate?

The InChIKey is XXECFPJSUZVPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O4/c1-4-35-24(33)16-14-26-25(29-20-12-13-32(2)31-20)30-22(16)27-18-10-7-8-15(21(18)34-3)23-28-17-9-5-6-11-19(17)36-23/h5-14H,4H2,1-3H3,(H2,26,27,29,30,31).

What are the key properties of ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate?

ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 485.50 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 171626369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).