[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23BrN2O3 — CID 7102893

About [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7102893) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7102893
• Molecular Formula: C18H23BrN2O3
• Molecular Weight: 395.30 g/mol
• Exact Mass: 394.09
• IUPAC Name: [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)O[C@@H](C)C(C)(C)C)[C@H](c2cccc(Br)c2)NC(=O)N1
• InChI: InChI=1S/C18H23BrN2O3/c1-10-14(16(22)24-11(2)18(3,4)5)15(21-17(23)20-10)12-7-6-8-13(19)9-12/h6-9,11,15H,1-5H3,(H2,20,21,23)/t11-,15-/m0/s1
• InChIKey: WNLJWEPIEFUHGN-NHYWBVRUSA-N
• XLogP: 4.05
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.30
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7102893) is [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)O[C@@H](C)C(C)(C)C)[C@H](c2cccc(Br)c2)NC(=O)N1.

What is the InChIKey of [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is WNLJWEPIEFUHGN-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-10-14(16(22)24-11(2)18(3,4)5)15(21-17(23)20-10)12-7-6-8-13(19)9-12/h6-9,11,15H,1-5H3,(H2,20,21,23)/t11-,15-/m0/s1.

What are the key properties of [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 395.30 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7102893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).