N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid

C24H29BrN4O6S — CID 135509581

About N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid

N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid (PubChem CID 135509581) has the molecular formula C24H29BrN4O6S and a molecular weight of 581.49 g/mol. Its IUPAC name is N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid.

Molecular Properties

• Compound Name: N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid
• PubChem CID: 135509581
• Molecular Formula: C24H29BrN4O6S
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.10
• IUPAC Name: N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid
• SMILES: Nc1nc(CCc2ccc(NC(=O)CBr)cc2)c(CCCCc2ccccc2)c(=O)[nH]1.O=S(=O)(O)O
• InChI: InChI=1S/C24H27BrN4O2.H2O4S/c25-16-22(30)27-19-13-10-18(11-14-19)12-15-21-20(23(31)29-24(26)28-21)9-5-4-8-17-6-2-1-3-7-17;1-5(2,3)4/h1-3,6-7,10-11,13-14H,4-5,8-9,12,15-16H2,(H,27,30)(H3,26,28,29,31);(H2,1,2,3,4)
• InChIKey: XUPATJTXIGNRDV-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 175.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid?

The IUPAC name of N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid (CID 135509581) is N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid.

What is the SMILES notation for N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid?

The canonical SMILES for N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid is Nc1nc(CCc2ccc(NC(=O)CBr)cc2)c(CCCCc2ccccc2)c(=O)[nH]1.O=S(=O)(O)O.

What is the InChIKey of N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid?

The InChIKey is XUPATJTXIGNRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2.H2O4S/c25-16-22(30)27-19-13-10-18(11-14-19)12-15-21-20(23(31)29-24(26)28-21)9-5-4-8-17-6-2-1-3-7-17;1-5(2,3)4/h1-3,6-7,10-11,13-14H,4-5,8-9,12,15-16H2,(H,27,30)(H3,26,28,29,31);(H2,1,2,3,4).

What are the key properties of N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid?

N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid has a molecular weight of 581.49 g/mol, XLogP of 3.38, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid is sourced from PubChem (CID 135509581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).