ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate

C29H33N7O4 — CID 171626519

About ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate

ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate (PubChem CID 171626519) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate
• PubChem CID: 171626519
• Molecular Formula: C29H33N7O4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate
• SMILES: CC/N=C(C)/C(CNc1ncc(C(=O)OCC)c(Nc2cccc(-c3nc4ccccc4o3)c2OC)n1)=C(/C)N
• InChI: InChI=1S/C29H33N7O4/c1-6-31-18(4)20(17(3)30)15-32-29-33-16-21(28(37)39-7-2)26(36-29)34-23-13-10-11-19(25(23)38-5)27-35-22-12-8-9-14-24(22)40-27/h8-14,16H,6-7,15,30H2,1-5H3,(H2,32,33,34,36)/b20-17-,31-18+
• InChIKey: NECRLWZLSSHGDS-XDDLRMICSA-N
• XLogP: 5.34
• TPSA: 149.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate (CID 171626519) is ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate is CC/N=C(C)/C(CNc1ncc(C(=O)OCC)c(Nc2cccc(-c3nc4ccccc4o3)c2OC)n1)=C(/C)N.

What is the InChIKey of ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate?

The InChIKey is NECRLWZLSSHGDS-XDDLRMICSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-6-31-18(4)20(17(3)30)15-32-29-33-16-21(28(37)39-7-2)26(36-29)34-23-13-10-11-19(25(23)38-5)27-35-22-12-8-9-14-24(22)40-27/h8-14,16H,6-7,15,30H2,1-5H3,(H2,32,33,34,36)/b20-17-,31-18+.

What are the key properties of ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate?

ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate has a molecular weight of 543.63 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 171626519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).