2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate

C25H36N2O2 — CID 139882337

IUPAC2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate
SMILESCCCCCCc1cnc(-c2ccc(CC(C)C(=O)OCC(C)CC)cc2)nc1
InChIInChI=1S/C25H36N2O2/c1-5-7-8-9-10-22-16-26-24(27-17-22)23-13-11-21(12-14-23)15-20(4)25(28)29-18-19(3)6-2/h11-14,16-17,19-20H,5-10,15,18H2,1-4H3
InChIKeyYBESVTSEXJFMAS-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.03
Rot. Bonds12

About 2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate

2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate (PubChem CID 139882337) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate
PubChem CID139882337
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate
SMILESCCCCCCc1cnc(-c2ccc(CC(C)C(=O)OCC(C)CC)cc2)nc1
InChIInChI=1S/C25H36N2O2/c1-5-7-8-9-10-22-16-26-24(27-17-22)23-13-11-21(12-14-23)15-20(4)25(28)29-18-19(3)6-2/h11-14,16-17,19-20H,5-10,15,18H2,1-4H3
InChIKeyYBESVTSEXJFMAS-UHFFFAOYSA-N
XLogP6.03
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-hexyl-2-[4-[4-(2-methylbutyl)phenyl]phenyl]pyrimidine
CID 19991105
5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine
CID 18647454
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54144467
[(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54224519
[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843787
5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine
CID 139803515
5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803495
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 2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate?
The IUPAC name of 2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate (CID 139882337) is 2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate.
What is the SMILES notation for 2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate?
The canonical SMILES for 2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate is CCCCCCc1cnc(-c2ccc(CC(C)C(=O)OCC(C)CC)cc2)nc1.
What is the InChIKey of 2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate?
The InChIKey is YBESVTSEXJFMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-5-7-8-9-10-22-16-26-24(27-17-22)23-13-11-21(12-14-23)15-20(4)25(28)29-18-19(3)6-2/h11-14,16-17,19-20H,5-10,15,18H2,1-4H3.
What are the key properties of 2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate?
2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate has a molecular weight of 396.58 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 139882337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).