methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate

C30H24N6O8 — CID 10627346

About methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate

methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate (PubChem CID 10627346) has the molecular formula C30H24N6O8 and a molecular weight of 596.56 g/mol. Its IUPAC name is methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate
• PubChem CID: 10627346
• Molecular Formula: C30H24N6O8
• Molecular Weight: 596.56 g/mol
• Exact Mass: 596.17
• IUPAC Name: methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate
• SMILES: COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc([N+](=O)[O-])c4)ncc(N)c3=O)nc2c1
• InChI: InChI=1S/C30H24N6O8/c1-43-30(40)19-10-11-24-22(14-19)34-28(44-24)26(38)23(12-17-6-3-2-4-7-17)33-25(37)16-35-27(32-15-21(31)29(35)39)18-8-5-9-20(13-18)36(41)42/h2-11,13-15,23H,12,16,31H2,1H3,(H,33,37)
• InChIKey: CONJELOHGJTPRI-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 202.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate?

The IUPAC name of methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate (CID 10627346) is methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate.

What is the SMILES notation for methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate?

The canonical SMILES for methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc([N+](=O)[O-])c4)ncc(N)c3=O)nc2c1.

What is the InChIKey of methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate?

The InChIKey is CONJELOHGJTPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O8/c1-43-30(40)19-10-11-24-22(14-19)34-28(44-24)26(38)23(12-17-6-3-2-4-7-17)33-25(37)16-35-27(32-15-21(31)29(35)39)18-8-5-9-20(13-18)36(41)42/h2-11,13-15,23H,12,16,31H2,1H3,(H,33,37).

What are the key properties of methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate?

methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 596.56 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[2-[5-amino-2-(3-nitrophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 10627346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).