ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate

C30H32N10O7 — CID 57063397

About ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate

ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate (PubChem CID 57063397) has the molecular formula C30H32N10O7 and a molecular weight of 644.65 g/mol. Its IUPAC name is ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate
• PubChem CID: 57063397
• Molecular Formula: C30H32N10O7
• Molecular Weight: 644.65 g/mol
• Exact Mass: 644.25
• IUPAC Name: ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1c(CC)nc(N(CCNc2ncccc2[N+](=O)[O-])CCNc2ncccc2[N+](=O)[O-])nc1-c1ccc(C(N)=O)cc1
• InChI: InChI=1S/C30H32N10O7/c1-3-21-24(29(42)47-4-2)25(19-9-11-20(12-10-19)26(31)41)37-30(36-21)38(17-15-34-27-22(39(43)44)7-5-13-32-27)18-16-35-28-23(40(45)46)8-6-14-33-28/h5-14H,3-4,15-18H2,1-2H3,(H2,31,41)(H,32,34)(H,33,35)
• InChIKey: XULXWGFXVRCFRI-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 234.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.65
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate (CID 57063397) is ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate is CCOC(=O)c1c(CC)nc(N(CCNc2ncccc2[N+](=O)[O-])CCNc2ncccc2[N+](=O)[O-])nc1-c1ccc(C(N)=O)cc1.

What is the InChIKey of ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate?

The InChIKey is XULXWGFXVRCFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N10O7/c1-3-21-24(29(42)47-4-2)25(19-9-11-20(12-10-19)26(31)41)37-30(36-21)38(17-15-34-27-22(39(43)44)7-5-13-32-27)18-16-35-28-23(40(45)46)8-6-14-33-28/h5-14H,3-4,15-18H2,1-2H3,(H2,31,41)(H,32,34)(H,33,35).

What are the key properties of ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate?

ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate has a molecular weight of 644.65 g/mol, XLogP of 3.62, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[bis[2-[(3-nitro-2-pyridinyl)amino]ethyl]amino]-4-(4-carbamoylphenyl)-6-ethylpyrimidine-5-carboxylate is sourced from PubChem (CID 57063397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).