ethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate

C18H18ClN3O3 — CID 664148

IUPACethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1
InChIInChI=1S/C18H18ClN3O3/c1-2-24-18(23)11-5-7-22(8-6-11)17-16-15(20-10-21-17)13-9-12(19)3-4-14(13)25-16/h3-4,9-11H,2,5-8H2,1H3
InChIKeyBVTLOWWZKVIBGC-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.81
Rot. Bonds3

About ethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate

ethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 664148) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is ethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID664148
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Nameethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1
InChIInChI=1S/C18H18ClN3O3/c1-2-24-18(23)11-5-7-22(8-6-11)17-16-15(20-10-21-17)13-9-12(19)3-4-14(13)25-16/h3-4,9-11H,2,5-8H2,1H3
InChIKeyBVTLOWWZKVIBGC-UHFFFAOYSA-N
XLogP3.81
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate (CID 664148) is ethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1.
What is the InChIKey of ethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is BVTLOWWZKVIBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-2-24-18(23)11-5-7-22(8-6-11)17-16-15(20-10-21-17)13-9-12(19)3-4-14(13)25-16/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of ethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate?
ethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 359.81 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 664148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).