(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate

C22H22BrN3O5 — CID 55999114

IUPAC(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H22BrN3O5/c1-2-29-21(28)19-17(16-12-15(23)4-5-18(16)31-19)13-30-20(27)14-6-10-26(11-7-14)22-24-8-3-9-25-22/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3
InChIKeyHYDUDKBSEBWELT-UHFFFAOYSA-N
MW488.34 g/mol
LogP4.12
Rot. Bonds6

About (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate

(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55999114) has the molecular formula C22H22BrN3O5 and a molecular weight of 488.34 g/mol. Its IUPAC name is (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55999114
Molecular FormulaC22H22BrN3O5
Molecular Weight488.34 g/mol
Exact Mass487.07
IUPAC Name(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H22BrN3O5/c1-2-29-21(28)19-17(16-12-15(23)4-5-18(16)31-19)13-30-20(27)14-6-10-26(11-7-14)22-24-8-3-9-25-22/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3
InChIKeyHYDUDKBSEBWELT-UHFFFAOYSA-N
XLogP4.12
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 30123421
ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 8542010
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 41153537
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 7542606
ethyl 5-bromo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 55997674
ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate
CID 8899004
ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 4184370
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
ethyl 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride
CID 2952391
ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 68718698
ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 3941105

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55999114) is (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)C1CCN(c2ncccn2)CC1.
What is the InChIKey of (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is HYDUDKBSEBWELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O5/c1-2-29-21(28)19-17(16-12-15(23)4-5-18(16)31-19)13-30-20(27)14-6-10-26(11-7-14)22-24-8-3-9-25-22/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3.
What are the key properties of (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 488.34 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55999114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).