(5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C21H21BrN4O3 — CID 121107045

IUPAC(5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc(Br)o4)CC3)ncn2)cc1
InChIInChI=1S/C21H21BrN4O3/c1-2-28-16-5-3-15(4-6-16)17-13-20(24-14-23-17)25-9-11-26(12-10-25)21(27)18-7-8-19(22)29-18/h3-8,13-14H,2,9-12H2,1H3
InChIKeyXPKKQFNWSYZKQX-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.86
Rot. Bonds5

About (5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 121107045) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID121107045
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name(5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc(Br)o4)CC3)ncn2)cc1
InChIInChI=1S/C21H21BrN4O3/c1-2-28-16-5-3-15(4-6-16)17-13-20(24-14-23-17)25-9-11-26(12-10-25)21(27)18-7-8-19(22)29-18/h3-8,13-14H,2,9-12H2,1H3
InChIKeyXPKKQFNWSYZKQX-UHFFFAOYSA-N
XLogP3.86
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910902
2-(4-bromophenyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106871
(5-bromo-3-pyridinyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107027
2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 121106979
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106904
(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107033
cyclopropyl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106815
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one
CID 121106877
2-(4-ethoxyphenyl)-1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121107096
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 121106819

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 121107045) is (5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is CCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc(Br)o4)CC3)ncn2)cc1.
What is the InChIKey of (5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is XPKKQFNWSYZKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-2-28-16-5-3-15(4-6-16)17-13-20(24-14-23-17)25-9-11-26(12-10-25)21(27)18-7-8-19(22)29-18/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of (5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 457.33 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121107045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).