methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

C21H21N3O6 — CID 55321286

About methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55321286) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 55321286
• Molecular Formula: C21H21N3O6
• Molecular Weight: 411.41 g/mol
• Exact Mass: 411.14
• IUPAC Name: methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)Cn2cnc3ccccc3c2=O)c1C
• InChI: InChI=1S/C21H21N3O6/c1-11-17(21(28)29-4)12(2)23-18(11)19(26)13(3)30-16(25)9-24-10-22-15-8-6-5-7-14(15)20(24)27/h5-8,10,13,23H,9H2,1-4H3
• InChIKey: YITRRQJLGUMSFZ-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.41
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 55321286) is methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)Cn2cnc3ccccc3c2=O)c1C.

What is the InChIKey of methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?

The InChIKey is YITRRQJLGUMSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-11-17(21(28)29-4)12(2)23-18(11)19(26)13(3)30-16(25)9-24-10-22-15-8-6-5-7-14(15)20(24)27/h5-8,10,13,23H,9H2,1-4H3.

What are the key properties of methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?

methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,4-dimethyl-5-[2-[2-(4-oxoquinazolin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55321286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).