methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H22BrN3O6 — CID 27136522

About methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27136522) has the molecular formula C22H22BrN3O6 and a molecular weight of 504.34 g/mol. Its IUPAC name is methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 27136522
• Molecular Formula: C22H22BrN3O6
• Molecular Weight: 504.34 g/mol
• Exact Mass: 503.07
• IUPAC Name: methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)ccc1OCC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C22H22BrN3O6/c1-12-19(21(28)31-3)20(26-22(29)24-12)14-10-13(23)8-9-16(14)32-11-18(27)25-15-6-4-5-7-17(15)30-2/h4-10,20H,11H2,1-3H3,(H,25,27)(H2,24,26,29)/t20-/m1/s1
• InChIKey: CFIBOLVOVITVHQ-HXUWFJFHSA-N
• XLogP: 3.28
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.34
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27136522) is methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)ccc1OCC(=O)Nc1ccccc1OC.

What is the InChIKey of methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is CFIBOLVOVITVHQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22BrN3O6/c1-12-19(21(28)31-3)20(26-22(29)24-12)14-10-13(23)8-9-16(14)32-11-18(27)25-15-6-4-5-7-17(15)30-2/h4-10,20H,11H2,1-3H3,(H,25,27)(H2,24,26,29)/t20-/m1/s1.

What are the key properties of methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 504.34 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27136522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).