methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate

C20H24N4O4 — CID 46081694

IUPACmethyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate
SMILESCCOc1ccc(-c2ccnc(N3CCN(C(=O)CC(=O)OC)CC3)n2)cc1
InChIInChI=1S/C20H24N4O4/c1-3-28-16-6-4-15(5-7-16)17-8-9-21-20(22-17)24-12-10-23(11-13-24)18(25)14-19(26)27-2/h4-9H,3,10-14H2,1-2H3
InChIKeyWFKYZQDTMSNHAJ-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.75
Rot. Bonds6

About methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate

methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate (PubChem CID 46081694) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate
PubChem CID46081694
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Namemethyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate
SMILESCCOc1ccc(-c2ccnc(N3CCN(C(=O)CC(=O)OC)CC3)n2)cc1
InChIInChI=1S/C20H24N4O4/c1-3-28-16-6-4-15(5-7-16)17-8-9-21-20(22-17)24-12-10-23(11-13-24)18(25)14-19(26)27-2/h4-9H,3,10-14H2,1-2H3
InChIKeyWFKYZQDTMSNHAJ-UHFFFAOYSA-N
XLogP1.75
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082012
ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate
CID 46081743
1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one
CID 46082185
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
2-(4-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344107
4-ethoxy-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 9243282
2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 46081665
(4-ethoxyphenyl)-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 70703575
N-[(2S)-2-methoxypropyl]-4-(4-phenylpyrimidin-2-yl)piperazine-1-carboxamide
CID 125448423
1-[4-(4-ethoxyphenyl)pyrimidin-2-yl]ethanone
CID 116901466
(E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
CID 45481240

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate (CID 46081694) is methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate is CCOc1ccc(-c2ccnc(N3CCN(C(=O)CC(=O)OC)CC3)n2)cc1.
What is the InChIKey of methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate?
The InChIKey is WFKYZQDTMSNHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-28-16-6-4-15(5-7-16)17-8-9-21-20(22-17)24-12-10-23(11-13-24)18(25)14-19(26)27-2/h4-9H,3,10-14H2,1-2H3.
What are the key properties of methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate?
methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate has a molecular weight of 384.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 46081694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).