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

C23H30N2O2 — CID 54224519

IUPAC[(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate
SMILESCCCCCc1cnc(-c2ccc(C=CC(=O)OC[C@H](C)CC)cc2)nc1
InChIInChI=1S/C23H30N2O2/c1-4-6-7-8-20-15-24-23(25-16-20)21-12-9-19(10-13-21)11-14-22(26)27-17-18(3)5-2/h9-16,18H,4-8,17H2,1-3H3/t18-/m1/s1
InChIKeyQEXNIWKIKKCLPX-GOSISDBHSA-N
MW366.51 g/mol
LogP5.48
Rot. Bonds10

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

[(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate (PubChem CID 54224519) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is [(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate
PubChem CID54224519
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name[(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate
SMILESCCCCCc1cnc(-c2ccc(C=CC(=O)OC[C@H](C)CC)cc2)nc1
InChIInChI=1S/C23H30N2O2/c1-4-6-7-8-20-15-24-23(25-16-20)21-12-9-19(10-13-21)11-14-22(26)27-17-18(3)5-2/h9-16,18H,4-8,17H2,1-3H3/t18-/m1/s1
InChIKeyQEXNIWKIKKCLPX-GOSISDBHSA-N
XLogP5.48
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54144467
[(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 67802373
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
5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine
CID 139803515
5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803495
2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine
CID 139803510
5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine
CID 139803508
2-[4-(8-methyldecyl)phenyl]-5-undecylpyrimidine
CID 139803548
2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine
CID 139803447

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate?
The IUPAC name of [(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate (CID 54224519) is [(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for [(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for [(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate is CCCCCc1cnc(-c2ccc(C=CC(=O)OC[C@H](C)CC)cc2)nc1.
What is the InChIKey of [(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate?
The InChIKey is QEXNIWKIKKCLPX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-4-6-7-8-20-15-24-23(25-16-20)21-12-9-19(10-13-21)11-14-22(26)27-17-18(3)5-2/h9-16,18H,4-8,17H2,1-3H3/t18-/m1/s1.
What are the key properties of [(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate?
[(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate has a molecular weight of 366.51 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 54224519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).