[(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium

C19H27BrN3O3+ — CID 9263360

About [(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium

[(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium (PubChem CID 9263360) has the molecular formula C19H27BrN3O3+ and a molecular weight of 425.35 g/mol. Its IUPAC name is [(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium.

Molecular Properties

• Compound Name: [(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium
• PubChem CID: 9263360
• Molecular Formula: C19H27BrN3O3+
• Molecular Weight: 425.35 g/mol
• Exact Mass: 424.12
• IUPAC Name: [(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium
• SMILES: CCOC(=O)C1=C(C[NH2+][C@H](CC)c2ccc(Br)cc2)NC(=O)N[C@H]1CC
• InChI: InChI=1S/C19H26BrN3O3/c1-4-14(12-7-9-13(20)10-8-12)21-11-16-17(18(24)26-6-3)15(5-2)22-19(25)23-16/h7-10,14-15,21H,4-6,11H2,1-3H3,(H2,22,23,25)/p+1/t14-,15+/m1/s1
• InChIKey: CEUPIDIGFXXWJC-CABCVRRESA-O
• XLogP: 2.37
• TPSA: 84.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.35
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium?

The IUPAC name of [(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium (CID 9263360) is [(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium.

What is the SMILES notation for [(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium?

The canonical SMILES for [(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium is CCOC(=O)C1=C(C[NH2+][C@H](CC)c2ccc(Br)cc2)NC(=O)N[C@H]1CC.

What is the InChIKey of [(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium?

The InChIKey is CEUPIDIGFXXWJC-CABCVRRESA-O. The full InChI is InChI=1S/C19H26BrN3O3/c1-4-14(12-7-9-13(20)10-8-12)21-11-16-17(18(24)26-6-3)15(5-2)22-19(25)23-16/h7-10,14-15,21H,4-6,11H2,1-3H3,(H2,22,23,25)/p+1/t14-,15+/m1/s1.

What are the key properties of [(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium?

[(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium has a molecular weight of 425.35 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium is sourced from PubChem (CID 9263360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).