ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H19BrN2O6S — CID 42987577

About ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42987577) has the molecular formula C20H19BrN2O6S and a molecular weight of 495.35 g/mol. Its IUPAC name is ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 42987577
• Molecular Formula: C20H19BrN2O6S
• Molecular Weight: 495.35 g/mol
• Exact Mass: 494.01
• IUPAC Name: ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2cc(OC)ccc2Br)NC(=O)NC1c1cccs1
• InChI: InChI=1S/C20H19BrN2O6S/c1-3-28-19(25)16-14(22-20(26)23-17(16)15-5-4-8-30-15)10-29-18(24)12-9-11(27-2)6-7-13(12)21/h4-9,17H,3,10H2,1-2H3,(H2,22,23,26)
• InChIKey: JRAIUCGMHIGUCJ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.35
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42987577) is ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc(OC)ccc2Br)NC(=O)NC1c1cccs1.

What is the InChIKey of ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is JRAIUCGMHIGUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O6S/c1-3-28-19(25)16-14(22-20(26)23-17(16)15-5-4-8-30-15)10-29-18(24)12-9-11(27-2)6-7-13(12)21/h4-9,17H,3,10H2,1-2H3,(H2,22,23,26).

What are the key properties of ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 495.35 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42987577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).