ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate

C31H33N5O5 — CID 54225413

About ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate

ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate (PubChem CID 54225413) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 54225413
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C(C)(C)C)c2cc(C#Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC)ccc2c1=O
• InChI: InChI=1S/C31H33N5O5/c1-7-41-29(38)23-17-36(31(2,3)4)24-14-18(9-11-22(24)26(23)37)8-10-20-12-19(15-25(39-5)27(20)40-6)13-21-16-34-30(33)35-28(21)32/h9,11-12,14-17H,7,13H2,1-6H3,(H4,32,33,34,35)
• InChIKey: QFMUKBMMYWDGJV-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate (CID 54225413) is ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C(C)(C)C)c2cc(C#Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC)ccc2c1=O.

What is the InChIKey of ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate?

The InChIKey is QFMUKBMMYWDGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-7-41-29(38)23-17-36(31(2,3)4)24-14-18(9-11-22(24)26(23)37)8-10-20-12-19(15-25(39-5)27(20)40-6)13-21-16-34-30(33)35-28(21)32/h9,11-12,14-17H,7,13H2,1-6H3,(H4,32,33,34,35).

What are the key properties of ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate?

ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 555.64 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 54225413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).