ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

C27H24N8O7 — CID 22142370

About ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 22142370) has the molecular formula C27H24N8O7 and a molecular weight of 572.54 g/mol. Its IUPAC name is ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
• PubChem CID: 22142370
• Molecular Formula: C27H24N8O7
• Molecular Weight: 572.54 g/mol
• Exact Mass: 572.18
• IUPAC Name: ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C(N)=O)cc2)nc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H24N8O7/c1-2-42-26(37)22-23(16-3-5-18(6-4-16)25(28)36)32-27(33-24(22)17-7-9-19(10-8-17)34(38)39)30-14-13-29-21-12-11-20(15-31-21)35(40)41/h3-12,15H,2,13-14H2,1H3,(H2,28,36)(H,29,31)(H,30,32,33)
• InChIKey: DEYVDDNNBRGDHZ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 218.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (CID 22142370) is ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccc(C(N)=O)cc2)nc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?

The InChIKey is DEYVDDNNBRGDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O7/c1-2-42-26(37)22-23(16-3-5-18(6-4-16)25(28)36)32-27(33-24(22)17-7-9-19(10-8-17)34(38)39)30-14-13-29-21-12-11-20(15-31-21)35(40)41/h3-12,15H,2,13-14H2,1H3,(H2,28,36)(H,29,31)(H,30,32,33).

What are the key properties of ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?

ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 572.54 g/mol, XLogP of 3.82, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 22142370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).