1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate

C24H34N2O2 — CID 54452009

IUPAC1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate
SMILESCCCCCCCc1cnc(-c2ccc(CC(C)OC(=O)CCC)cc2)nc1
InChIInChI=1S/C24H34N2O2/c1-4-6-7-8-9-11-21-17-25-24(26-18-21)22-14-12-20(13-15-22)16-19(3)28-23(27)10-5-2/h12-15,17-19H,4-11,16H2,1-3H3
InChIKeyWVOZUFBNYURIBW-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.93
Rot. Bonds12

About 1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate

1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate (PubChem CID 54452009) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate.

Molecular Properties

Compound Name1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate
PubChem CID54452009
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate
SMILESCCCCCCCc1cnc(-c2ccc(CC(C)OC(=O)CCC)cc2)nc1
InChIInChI=1S/C24H34N2O2/c1-4-6-7-8-9-11-21-17-25-24(26-18-21)22-14-12-20(13-15-22)16-19(3)28-23(27)10-5-2/h12-15,17-19H,4-11,16H2,1-3H3
InChIKeyWVOZUFBNYURIBW-UHFFFAOYSA-N
XLogP5.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate 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

[(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate
CID 57177392
1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
CID 19866150
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866159
[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
CID 19810067
5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine
CID 18647454
5-hexyl-2-[4-[4-(2-methylbutyl)phenyl]phenyl]pyrimidine
CID 19991105
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate
CID 139882337
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate?
The IUPAC name of 1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate (CID 54452009) is 1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate.
What is the SMILES notation for 1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate?
The canonical SMILES for 1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate is CCCCCCCc1cnc(-c2ccc(CC(C)OC(=O)CCC)cc2)nc1.
What is the InChIKey of 1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate?
The InChIKey is WVOZUFBNYURIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-4-6-7-8-9-11-21-17-25-24(26-18-21)22-14-12-20(13-15-22)16-19(3)28-23(27)10-5-2/h12-15,17-19H,4-11,16H2,1-3H3.
What are the key properties of 1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate?
1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate has a molecular weight of 382.55 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate is sourced from PubChem (CID 54452009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).