ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]pyrimidine-5-carboxylate

C29H31N7O4 — CID 171626422

About ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]pyrimidine-5-carboxylate

ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]pyrimidine-5-carboxylate (PubChem CID 171626422) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]pyrimidine-5-carboxylate
• PubChem CID: 171626422
• Molecular Formula: C29H31N7O4
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.24
• IUPAC Name: ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(NC(C)Cn2nc(C)cc2C)nc1Nc1cccc(-c2nc3ccccc3o2)c1OC
• InChI: InChI=1S/C29H31N7O4/c1-6-39-28(37)21-15-30-29(31-18(3)16-36-19(4)14-17(2)35-36)34-26(21)32-23-12-9-10-20(25(23)38-5)27-33-22-11-7-8-13-24(22)40-27/h7-15,18H,6,16H2,1-5H3,(H2,30,31,32,34)
• InChIKey: BLYUJNPWBFBLAO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 129.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	5.53
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-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]pyrimidine-5-carboxylate (CID 171626422) is ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC(C)Cn2nc(C)cc2C)nc1Nc1cccc(-c2nc3ccccc3o2)c1OC.

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

The InChIKey is BLYUJNPWBFBLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-6-39-28(37)21-15-30-29(31-18(3)16-36-19(4)14-17(2)35-36)34-26(21)32-23-12-9-10-20(25(23)38-5)27-33-22-11-7-8-13-24(22)40-27/h7-15,18H,6,16H2,1-5H3,(H2,30,31,32,34).

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

ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]pyrimidine-5-carboxylate has a molecular weight of 541.61 g/mol, XLogP of 5.53, 10 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-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 171626422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).