[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate

C25H32N2O4 — CID 54287109

IUPAC[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate
SMILESCC=CCCCCC(=O)Oc1cnc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C25H32N2O4/c1-4-6-7-8-9-10-24(29)31-22-17-26-25(27-18-22)21-15-13-20(14-16-21)12-11-19(3)30-23(28)5-2/h4,6,13-19H,5,7-12H2,1-3H3
InChIKeyRUXDLZSFZLDQMC-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.46
Rot. Bonds12

About [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate

[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate (PubChem CID 54287109) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate.

Molecular Properties

Compound Name[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate
PubChem CID54287109
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate
SMILESCC=CCCCCC(=O)Oc1cnc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C25H32N2O4/c1-4-6-7-8-9-10-24(29)31-22-17-26-25(27-18-22)21-15-13-20(14-16-21)12-11-19(3)30-23(28)5-2/h4,6,13-19H,5,7-12H2,1-3H3
InChIKeyRUXDLZSFZLDQMC-UHFFFAOYSA-N
XLogP5.46
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-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

[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (Z)-non-5-enoate
CID 67634577
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 19017141
[2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate
CID 54206398
4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate
CID 67824284
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54288674
[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate
CID 54303360
[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate
CID 67635266
[2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate
CID 19017290
[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate
CID 67635715
5-[4-(5-hydroxypyrimidin-2-yl)phenyl]pentan-2-yl propanoate
CID 139651991
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate?
The IUPAC name of [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate (CID 54287109) is [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate.
What is the SMILES notation for [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate?
The canonical SMILES for [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate is CC=CCCCCC(=O)Oc1cnc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1.
What is the InChIKey of [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate?
The InChIKey is RUXDLZSFZLDQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-4-6-7-8-9-10-24(29)31-22-17-26-25(27-18-22)21-15-13-20(14-16-21)12-11-19(3)30-23(28)5-2/h4,6,13-19H,5,7-12H2,1-3H3.
What are the key properties of [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate?
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate has a molecular weight of 424.54 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate is sourced from PubChem (CID 54287109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).