propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H33BrN2O5 — CID 110847213

About propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847213) has the molecular formula C23H33BrN2O5 and a molecular weight of 497.43 g/mol. Its IUPAC name is propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110847213
• Molecular Formula: C23H33BrN2O5
• Molecular Weight: 497.43 g/mol
• Exact Mass: 496.16
• IUPAC Name: propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCC1=C(C(=O)OC(C)C)C(c2cc(Br)c(OCCC)c(OCC)c2)NC(=O)N1
• InChI: InChI=1S/C23H33BrN2O5/c1-6-9-10-17-19(22(27)31-14(4)5)20(26-23(28)25-17)15-12-16(24)21(30-11-7-2)18(13-15)29-8-3/h12-14,20H,6-11H2,1-5H3,(H2,25,26,28)
• InChIKey: UBCVMFXVBYWSHV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.43
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847213) is propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC(C)C)C(c2cc(Br)c(OCCC)c(OCC)c2)NC(=O)N1.

What is the InChIKey of propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is UBCVMFXVBYWSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN2O5/c1-6-9-10-17-19(22(27)31-14(4)5)20(26-23(28)25-17)15-12-16(24)21(30-11-7-2)18(13-15)29-8-3/h12-14,20H,6-11H2,1-5H3,(H2,25,26,28).

What are the key properties of propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 497.43 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).