ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H25BrN2O5 — CID 27137116

About ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27137116) has the molecular formula C19H25BrN2O5 and a molecular weight of 441.32 g/mol. Its IUPAC name is ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 27137116
• Molecular Formula: C19H25BrN2O5
• Molecular Weight: 441.32 g/mol
• Exact Mass: 440.09
• IUPAC Name: ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)c(OCC)cc2Br)NC(=O)N1
• InChI: InChI=1S/C19H25BrN2O5/c1-5-8-13-16(18(23)27-7-3)17(22-19(24)21-13)11-9-14(25-4)15(26-6-2)10-12(11)20/h9-10,17H,5-8H2,1-4H3,(H2,21,22,24)/t17-/m1/s1
• InChIKey: JWCQQSQMRKOZNI-QGZVFWFLSA-N
• XLogP: 3.83
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.32
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27137116) is ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)c(OCC)cc2Br)NC(=O)N1.

What is the InChIKey of ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is JWCQQSQMRKOZNI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25BrN2O5/c1-5-8-13-16(18(23)27-7-3)17(22-19(24)21-13)11-9-14(25-4)15(26-6-2)10-12(11)20/h9-10,17H,5-8H2,1-4H3,(H2,21,22,24)/t17-/m1/s1.

What are the key properties of ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 441.32 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27137116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).