Methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate

C₉H₉ClN₂O₃ — CID 131545177

About Methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate

Methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate (PubChem CID 131545177) has the molecular formula C₉H₉ClN₂O₃ and a molecular weight of 228.63 g/mol. Its IUPAC name is methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate
• PubChem CID: 131545177
• Molecular Formula: C₉H₉ClN₂O₃
• Molecular Weight: 228.63 g/mol
• Exact Mass: 228.03
• IUPAC Name: methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate
• SMILES: COC(=O)c1nc(Cl)nc2c1COCC2
• InChI: InChI=1S/C9H9ClN2O3/c1-14-8(13)7-5-4-15-3-2-6(5)11-9(10)12-7/h2-4H2,1H3
• InChIKey: XDFYBIXTMVGOKK-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 61.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	228.63
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate?

The IUPAC name of Methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate (CID 131545177) is methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate.

What is the SMILES notation for Methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate?

The canonical SMILES for Methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate is COC(=O)c1nc(Cl)nc2c1COCC2.

What is the InChIKey of Methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate?

The InChIKey is XDFYBIXTMVGOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-14-8(13)7-5-4-15-3-2-6(5)11-9(10)12-7/h2-4H2,1H3.

What are the key properties of Methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate?

Methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate has a molecular weight of 228.63 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 131545177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131545177 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.