benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H21BrN2O5 — CID 110845828

About benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845828) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110845828
• Molecular Formula: C21H21BrN2O5
• Molecular Weight: 461.31 g/mol
• Exact Mass: 460.06
• IUPAC Name: benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COc1cc(Br)cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c1OC
• InChI: InChI=1S/C21H21BrN2O5/c1-12-17(20(25)29-11-13-7-5-4-6-8-13)18(24-21(26)23-12)15-9-14(22)10-16(27-2)19(15)28-3/h4-10,18H,11H2,1-3H3,(H2,23,24,26)
• InChIKey: YAVMLDPJGLNSPR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 85.89 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	461.31
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845828) is benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(Br)cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c1OC.

What is the InChIKey of benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is YAVMLDPJGLNSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-12-17(20(25)29-11-13-7-5-4-6-8-13)18(24-21(26)23-12)15-9-14(22)10-16(27-2)19(15)28-3/h4-10,18H,11H2,1-3H3,(H2,23,24,26).

What are the key properties of benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).