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

C19H21N3O3 — CID 664715

IUPACethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(C)nc3c2oc2ccccc23)CC1
InChIInChI=1S/C19H21N3O3/c1-3-24-19(23)13-8-10-22(11-9-13)18-17-16(20-12(2)21-18)14-6-4-5-7-15(14)25-17/h4-7,13H,3,8-11H2,1-2H3
InChIKeyVKGRRKDFISVZBA-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.46
Rot. Bonds3

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

ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 664715) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID664715
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Nameethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(C)nc3c2oc2ccccc23)CC1
InChIInChI=1S/C19H21N3O3/c1-3-24-19(23)13-8-10-22(11-9-13)18-17-16(20-12(2)21-18)14-6-4-5-7-15(14)25-17/h4-7,13H,3,8-11H2,1-2H3
InChIKeyVKGRRKDFISVZBA-UHFFFAOYSA-N
XLogP3.46
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride
CID 2952391
1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride
CID 52994844
2-methyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;pyridin-4-amine
CID 166124658
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
CID 663675
ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate
CID 172774199
4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108189
(2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 163483766
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate
CID 11462091
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethyl 1-(2-methylpyrazolo[1,5-a]quinazolin-5-yl)piperidine-4-carboxylate
CID 8852975
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108157

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate (CID 664715) is ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(C)nc3c2oc2ccccc23)CC1.
What is the InChIKey of ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is VKGRRKDFISVZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-24-19(23)13-8-10-22(11-9-13)18-17-16(20-12(2)21-18)14-6-4-5-7-15(14)25-17/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate?
ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 664715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).