methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate

C18H19N3O4 — CID 135735068

IUPACmethyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CC1
InChIInChI=1S/C18H19N3O4/c1-24-18(23)11-6-8-21(9-7-11)10-14-19-15-12-4-2-3-5-13(12)25-16(15)17(22)20-14/h2-5,11H,6-10H2,1H3,(H,19,20,22)
InChIKeyRLWDMSDWWAJFQM-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.05
Rot. Bonds3

About methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate

methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 135735068) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate
PubChem CID135735068
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namemethyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CC1
InChIInChI=1S/C18H19N3O4/c1-24-18(23)11-6-8-21(9-7-11)10-14-19-15-12-4-2-3-5-13(12)25-16(15)17(22)20-14/h2-5,11H,6-10H2,1H3,(H,19,20,22)
InChIKeyRLWDMSDWWAJFQM-UHFFFAOYSA-N
XLogP2.05
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate (CID 135735068) is methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CC1.
What is the InChIKey of methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is RLWDMSDWWAJFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-24-18(23)11-6-8-21(9-7-11)10-14-19-15-12-4-2-3-5-13(12)25-16(15)17(22)20-14/h2-5,11H,6-10H2,1H3,(H,19,20,22).
What are the key properties of methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate?
methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 135735068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).