[(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate

C22H28N2O2 — CID 67802373

IUPAC[(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate
SMILESCCCCc1cnc(-c2ccc(/C=C/C(=O)OC[C@H](C)CC)cc2)nc1
InChIInChI=1S/C22H28N2O2/c1-4-6-7-19-14-23-22(24-15-19)20-11-8-18(9-12-20)10-13-21(25)26-16-17(3)5-2/h8-15,17H,4-7,16H2,1-3H3/b13-10+/t17-/m1/s1
InChIKeyWPXJVQHNTVZMJF-JIIJFUIFSA-N
MW352.48 g/mol
LogP5.09
Rot. Bonds9

About [(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate

[(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate (PubChem CID 67802373) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is [(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate
PubChem CID67802373
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name[(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate
SMILESCCCCc1cnc(-c2ccc(/C=C/C(=O)OC[C@H](C)CC)cc2)nc1
InChIInChI=1S/C22H28N2O2/c1-4-6-7-19-14-23-22(24-15-19)20-11-8-18(9-12-20)10-13-21(25)26-16-17(3)5-2/h8-15,17H,4-7,16H2,1-3H3/b13-10+/t17-/m1/s1
InChIKeyWPXJVQHNTVZMJF-JIIJFUIFSA-N
XLogP5.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54224519
[(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54144467
2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54217406
2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate
CID 139882337
2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 57133961
2-methylbutyl 4-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate;2-methylbutyl 4-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 88660622
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-butylpyrimidin-2-yl)benzoate
CID 18632531
imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium
CID 173368703
5-butyl-2-(4-butylphenyl)pyrimidine
CID 614558
5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 67815863
2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 20667892
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate
CID 19742429

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate?
The IUPAC name of [(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate (CID 67802373) is [(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for [(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for [(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate is CCCCc1cnc(-c2ccc(/C=C/C(=O)OC[C@H](C)CC)cc2)nc1.
What is the InChIKey of [(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate?
The InChIKey is WPXJVQHNTVZMJF-JIIJFUIFSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-4-6-7-19-14-23-22(24-15-19)20-11-8-18(9-12-20)10-13-21(25)26-16-17(3)5-2/h8-15,17H,4-7,16H2,1-3H3/b13-10+/t17-/m1/s1.
What are the key properties of [(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate?
[(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate has a molecular weight of 352.48 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 67802373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).