ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate

C20H22N4O3 — CID 8542010

IUPACethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H22N4O3/c1-2-26-19(25)18-16(15-6-3-4-7-17(15)27-18)14-23-10-12-24(13-11-23)20-21-8-5-9-22-20/h3-9H,2,10-14H2,1H3
InChIKeyHHDBVSFKLJSRMP-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.72
Rot. Bonds5

About ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate

ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate (PubChem CID 8542010) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
PubChem CID8542010
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Nameethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H22N4O3/c1-2-26-19(25)18-16(15-6-3-4-7-17(15)27-18)14-23-10-12-24(13-11-23)20-21-8-5-9-22-20/h3-9H,2,10-14H2,1H3
InChIKeyHHDBVSFKLJSRMP-UHFFFAOYSA-N
XLogP2.72
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 86969739
ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 55849937
ethyl 3-[[4-(furan-3-carbonyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34830930
3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 138003725
ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 9131219
ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 55852148
ethyl 3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1-benzofuran-2-carboxylate
CID 47010837
ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 31806044
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999114
ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 56542808
ethyl 3-[[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34929643
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate (CID 8542010) is ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate?
The InChIKey is HHDBVSFKLJSRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-2-26-19(25)18-16(15-6-3-4-7-17(15)27-18)14-23-10-12-24(13-11-23)20-21-8-5-9-22-20/h3-9H,2,10-14H2,1H3.
What are the key properties of ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8542010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).