[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate

C27H28N4O4 — CID 55526389

IUPAC[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C27H28N4O4/c1-21(26(33)30-16-18-31(19-17-30)27-28-14-5-15-29-27)35-25(32)13-10-22-8-11-24(12-9-22)34-20-23-6-3-2-4-7-23/h2-15,21H,16-20H2,1H3/b13-10+
InChIKeyOUDVCKULJJSGDH-JLHYYAGUSA-N
MW472.55 g/mol
LogP3.35
Rot. Bonds8

About [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 55526389) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID55526389
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C27H28N4O4/c1-21(26(33)30-16-18-31(19-17-30)27-28-14-5-15-29-27)35-25(32)13-10-22-8-11-24(12-9-22)34-20-23-6-3-2-4-7-23/h2-15,21H,16-20H2,1H3/b13-10+
InChIKeyOUDVCKULJJSGDH-JLHYYAGUSA-N
XLogP3.35
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525968
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 46623255
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55365994
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18278824
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 55417899
(E)-3-[4-(methoxymethoxy)phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 110498574
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525865
2-(4-phenylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 17249391
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(E)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 108755409
(E)-N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3-phenylprop-2-enamide
CID 9269227
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767300

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (CID 55526389) is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is CC(OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is OUDVCKULJJSGDH-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-21(26(33)30-16-18-31(19-17-30)27-28-14-5-15-29-27)35-25(32)13-10-22-8-11-24(12-9-22)34-20-23-6-3-2-4-7-23/h2-15,21H,16-20H2,1H3/b13-10+.
What are the key properties of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 472.55 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55526389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).