[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate

C27H32N2O2 — CID 19866302

IUPAC[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
SMILESCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C27H32N2O2/c1-4-6-7-21-9-11-23(12-10-21)27-28-18-24(19-29-27)22-13-15-25(16-14-22)31-26(30)17-8-20(3)5-2/h9-16,18-20H,4-8,17H2,1-3H3
InChIKeyCHGXFPCSDQFLFW-UHFFFAOYSA-N
MW416.57 g/mol
LogP6.88
Rot. Bonds10

About [4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate

[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate (PubChem CID 19866302) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is [4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate.

Molecular Properties

Compound Name[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
PubChem CID19866302
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
SMILESCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C27H32N2O2/c1-4-6-7-21-9-11-23(12-10-21)27-28-18-24(19-29-27)22-13-15-25(16-14-22)31-26(30)17-8-20(3)5-2/h9-16,18-20H,4-8,17H2,1-3H3
InChIKeyCHGXFPCSDQFLFW-UHFFFAOYSA-N
XLogP6.88
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate 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

[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
CID 19866276
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate
CID 139687508
[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
CID 23180545
2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid
CID 57020190

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate?
The IUPAC name of [4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate (CID 19866302) is [4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate.
What is the SMILES notation for [4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate?
The canonical SMILES for [4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate is CCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CCC(C)CC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate?
The InChIKey is CHGXFPCSDQFLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-4-6-7-21-9-11-23(12-10-21)27-28-18-24(19-29-27)22-13-15-25(16-14-22)31-26(30)17-8-20(3)5-2/h9-16,18-20H,4-8,17H2,1-3H3.
What are the key properties of [4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate?
[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate has a molecular weight of 416.57 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate is sourced from PubChem (CID 19866302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).