6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one

C₁₇H₂₀N₄O₄S — CID 18473505

About 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one

6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one (PubChem CID 18473505) has the molecular formula C₁₇H₂₀N₄O₄S and a molecular weight of 376.44 g/mol. Its IUPAC name is 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 18473505
• Molecular Formula: C₁₇H₂₀N₄O₄S
• Molecular Weight: 376.44 g/mol
• Exact Mass: 376.12
• IUPAC Name: 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one
• SMILES: COc1ccc(Cn2c(N)c(N=O)c(=O)[nH]c2=S)cc1OC1CCCC1
• InChI: InChI=1S/C17H20N4O4S/c1-24-12-7-6-10(8-13(12)25-11-4-2-3-5-11)9-21-15(18)14(20-23)16(22)19-17(21)26/h6-8,11H,2-5,9,18H2,1H3,(H,19,22,26)
• InChIKey: XBVBOWTWCSOKLK-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 111.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.44
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one (CID 18473505) is 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one is COc1ccc(Cn2c(N)c(N=O)c(=O)[nH]c2=S)cc1OC1CCCC1.

What is the InChIKey of 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one?

The InChIKey is XBVBOWTWCSOKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-24-12-7-6-10(8-13(12)25-11-4-2-3-5-11)9-21-15(18)14(20-23)16(22)19-17(21)26/h6-8,11H,2-5,9,18H2,1H3,(H,19,22,26).

What are the key properties of 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one?

6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one has a molecular weight of 376.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 18473505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18473505 — identifiers, structure, computed properties (public domain)

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