ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate

C15H16N4O4S — CID 158722683

About ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate

ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate (PubChem CID 158722683) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate
• PubChem CID: 158722683
• Molecular Formula: C15H16N4O4S
• Molecular Weight: 348.38 g/mol
• Exact Mass: 348.09
• IUPAC Name: ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(CC(=O)CSc2nc(N)cc(=O)[nH]2)nc1
• InChI: InChI=1S/C15H16N4O4S/c1-2-23-14(22)9-3-4-10(17-7-9)5-11(20)8-24-15-18-12(16)6-13(21)19-15/h3-4,6-7H,2,5,8H2,1H3,(H3,16,18,19,21)
• InChIKey: DOOUWTNHHJMJML-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 128.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.38
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate (CID 158722683) is ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(CC(=O)CSc2nc(N)cc(=O)[nH]2)nc1.

What is the InChIKey of ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate?

The InChIKey is DOOUWTNHHJMJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-2-23-14(22)9-3-4-10(17-7-9)5-11(20)8-24-15-18-12(16)6-13(21)19-15/h3-4,6-7H,2,5,8H2,1H3,(H3,16,18,19,21).

What are the key properties of ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate?

ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate is sourced from PubChem (CID 158722683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).