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

C14H13N5O3S — CID 135530074

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

2-amino-6-ethyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135530074) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-amino-6-ethyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-6-ethyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 135530074
• Molecular Formula: C14H13N5O3S
• Molecular Weight: 331.36 g/mol
• Exact Mass: 331.07
• IUPAC Name: 2-amino-6-ethyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C14H13N5O3S/c1-2-9-11(10-12(16-9)17-14(15)18-13(10)20)23-8-5-3-7(4-6-8)19(21)22/h3-6H,2H2,1H3,(H4,15,16,17,18,20)
• InChIKey: VDOCSRQMNSSIHX-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 130.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.36
LogP ≤ 5	2.46
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-6-ethyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-6-ethyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135530074) is 2-amino-6-ethyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-amino-6-ethyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is VDOCSRQMNSSIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-2-9-11(10-12(16-9)17-14(15)18-13(10)20)23-8-5-3-7(4-6-8)19(21)22/h3-6H,2H2,1H3,(H4,15,16,17,18,20).

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

2-amino-6-ethyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 331.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-ethyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135530074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).