ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H24N4O4 — CID 135890805

About ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135890805) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 135890805
• Molecular Formula: C21H24N4O4
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.18
• IUPAC Name: ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)N(CC)Cc2nc3ccccc3c(=O)[nH]2)c1C
• InChI: InChI=1S/C21H24N4O4/c1-5-25(11-16-23-15-10-8-7-9-14(15)19(26)24-16)20(27)18-12(3)17(13(4)22-18)21(28)29-6-2/h7-10,22H,5-6,11H2,1-4H3,(H,23,24,26)
• InChIKey: DFTHUWPFTVAJRF-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 108.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135890805) is ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N(CC)Cc2nc3ccccc3c(=O)[nH]2)c1C.

What is the InChIKey of ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is DFTHUWPFTVAJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-5-25(11-16-23-15-10-8-7-9-14(15)19(26)24-16)20(27)18-12(3)17(13(4)22-18)21(28)29-6-2/h7-10,22H,5-6,11H2,1-4H3,(H,23,24,26).

What are the key properties of ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135890805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).