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

C9H9ClN2O3 — CID 131545177

IUPACmethyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cl)nc2c1COCC2
InChIInChI=1S/C9H9ClN2O3/c1-14-8(13)7-5-4-15-3-2-6(5)11-9(10)12-7/h2-4H2,1H3
InChIKeyXDFYBIXTMVGOKK-UHFFFAOYSA-N
MW228.63 g/mol
LogP0.99
Rot. Bonds1

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 Namemethyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate
PubChem CID131545177
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Namemethyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cl)nc2c1COCC2
InChIInChI=1S/C9H9ClN2O3/c1-14-8(13)7-5-4-15-3-2-6(5)11-9(10)12-7/h2-4H2,1H3
InChIKeyXDFYBIXTMVGOKK-UHFFFAOYSA-N
XLogP0.99
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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).