ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate

C19H21N7O5S — CID 22535237

About ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 22535237) has the molecular formula C19H21N7O5S and a molecular weight of 459.49 g/mol. Its IUPAC name is ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 22535237
• Molecular Formula: C19H21N7O5S
• Molecular Weight: 459.49 g/mol
• Exact Mass: 459.13
• IUPAC Name: ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2ncnc(Nc3nc4ccc(OC)cc4s3)c2[N+](=O)[O-])CC1
• InChI: InChI=1S/C19H21N7O5S/c1-3-31-19(27)25-8-6-24(7-9-25)17-15(26(28)29)16(20-11-21-17)23-18-22-13-5-4-12(30-2)10-14(13)32-18/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22,23)
• InChIKey: YWMAJIYFKXVCRA-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 135.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.49
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (CID 22535237) is ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc(Nc3nc4ccc(OC)cc4s3)c2[N+](=O)[O-])CC1.

What is the InChIKey of ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is YWMAJIYFKXVCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O5S/c1-3-31-19(27)25-8-6-24(7-9-25)17-15(26(28)29)16(20-11-21-17)23-18-22-13-5-4-12(30-2)10-14(13)32-18/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22,23).

What are the key properties of ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?

ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 459.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 22535237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).