2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C13H10BrN5O3S — CID 135487364

About 2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135487364) has the molecular formula C13H10BrN5O3S and a molecular weight of 396.23 g/mol. Its IUPAC name is 2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 135487364
• Molecular Formula: C13H10BrN5O3S
• Molecular Weight: 396.23 g/mol
• Exact Mass: 394.97
• IUPAC Name: 2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)c([N+](=O)[O-])c1
• InChI: InChI=1S/C13H10BrN5O3S/c1-5-10(9-11(16-5)17-13(15)18-12(9)20)23-6-2-3-7(14)8(4-6)19(21)22/h2-4H,1H3,(H4,15,16,17,18,20)
• InChIKey: ZLVSSSHUMLPVPW-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 130.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.23
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135487364) is 2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)c([N+](=O)[O-])c1.

What is the InChIKey of 2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is ZLVSSSHUMLPVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O3S/c1-5-10(9-11(16-5)17-13(15)18-12(9)20)23-6-2-3-7(14)8(4-6)19(21)22/h2-4H,1H3,(H4,15,16,17,18,20).

What are the key properties of 2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 396.23 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(4-bromo-3-nitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135487364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).