Ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione

C₁₇H₂₉N₄O₃S+ — CID 156737213

About Ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione

Ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 156737213) has the molecular formula C₁₇H₂₉N₄O₃S+ and a molecular weight of 369.51 g/mol. Its IUPAC name is ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: Ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 156737213
• Molecular Formula: C₁₇H₂₉N₄O₃S+
• Molecular Weight: 369.51 g/mol
• Exact Mass: 369.20
• IUPAC Name: ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione
• SMILES: CC.CN.CO[S+]1CCC(c2cc3c(=O)[nH]cnc3n(C)c2=O)CC1
• InChI: InChI=1S/C14H17N3O3S.C2H6.CH5N/c1-17-12-11(13(18)16-8-15-12)7-10(14(17)19)9-3-5-21(20-2)6-4-9;2*1-2/h7-9H,3-6H2,1-2H3;1-2H3;2H2,1H3/p+1
• InChIKey: GYQFHNZBHCQIMF-UHFFFAOYSA-O
• XLogP: 1.28
• TPSA: 103.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.51
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione?

The IUPAC name of Ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 156737213) is ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione.

What is the SMILES notation for Ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione?

The canonical SMILES for Ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione is CC.CN.CO[S+]1CCC(c2cc3c(=O)[nH]cnc3n(C)c2=O)CC1.

What is the InChIKey of Ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione?

The InChIKey is GYQFHNZBHCQIMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O3S.C2H6.CH5N/c1-17-12-11(13(18)16-8-15-12)7-10(14(17)19)9-3-5-21(20-2)6-4-9;2*1-2/h7-9H,3-6H2,1-2H3;1-2H3;2H2,1H3/p+1.

What are the key properties of Ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione?

Ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 369.51 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 156737213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156737213 — identifiers, structure, computed properties (public domain)

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