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

C30H44N2O2 — CID 54144467

IUPAC[(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(C=CC(=O)OC[C@H](C)CC)cc2)nc1
InChIInChI=1S/C30H44N2O2/c1-4-6-7-8-9-10-11-12-13-14-15-27-22-31-30(32-23-27)28-19-16-26(17-20-28)18-21-29(33)34-24-25(3)5-2/h16-23,25H,4-15,24H2,1-3H3/t25-/m1/s1
InChIKeyODJUAZSTXFBNFV-RUZDIDTESA-N
MW464.69 g/mol
LogP8.21
Rot. Bonds17

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

[(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate (PubChem CID 54144467) has the molecular formula C30H44N2O2 and a molecular weight of 464.69 g/mol. Its IUPAC name is [(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate
PubChem CID54144467
Molecular FormulaC30H44N2O2
Molecular Weight464.69 g/mol
Exact Mass464.34
IUPAC Name[(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(C=CC(=O)OC[C@H](C)CC)cc2)nc1
InChIInChI=1S/C30H44N2O2/c1-4-6-7-8-9-10-11-12-13-14-15-27-22-31-30(32-23-27)28-19-16-26(17-20-28)18-21-29(33)34-24-25(3)5-2/h16-23,25H,4-15,24H2,1-3H3/t25-/m1/s1
InChIKeyODJUAZSTXFBNFV-RUZDIDTESA-N
XLogP8.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 58.21
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-pentylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54224519
[(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-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate?
The IUPAC name of [(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate (CID 54144467) is [(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for [(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for [(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate is CCCCCCCCCCCCc1cnc(-c2ccc(C=CC(=O)OC[C@H](C)CC)cc2)nc1.
What is the InChIKey of [(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate?
The InChIKey is ODJUAZSTXFBNFV-RUZDIDTESA-N. The full InChI is InChI=1S/C30H44N2O2/c1-4-6-7-8-9-10-11-12-13-14-15-27-22-31-30(32-23-27)28-19-16-26(17-20-28)18-21-29(33)34-24-25(3)5-2/h16-23,25H,4-15,24H2,1-3H3/t25-/m1/s1.
What are the key properties of [(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate?
[(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate has a molecular weight of 464.69 g/mol, XLogP of 8.21, 17 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-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 54144467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).