[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate

C32H42N2O2 — CID 19866276

IUPAC[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
SMILESCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CC(C)CCC)cc3)cn2)cc1
InChIInChI=1S/C32H42N2O2/c1-4-6-7-8-9-10-11-13-26-14-16-28(17-15-26)32-33-23-29(24-34-32)27-18-20-30(21-19-27)36-31(35)22-25(3)12-5-2/h14-21,23-25H,4-13,22H2,1-3H3
InChIKeyYXAAFCBKUKUVIE-UHFFFAOYSA-N
MW486.70 g/mol
LogP8.84
Rot. Bonds15

About [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate

[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate (PubChem CID 19866276) has the molecular formula C32H42N2O2 and a molecular weight of 486.70 g/mol. Its IUPAC name is [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate.

Molecular Properties

Compound Name[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
PubChem CID19866276
Molecular FormulaC32H42N2O2
Molecular Weight486.70 g/mol
Exact Mass486.32
IUPAC Name[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
SMILESCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CC(C)CCC)cc3)cn2)cc1
InChIInChI=1S/C32H42N2O2/c1-4-6-7-8-9-10-11-13-26-14-16-28(17-15-26)32-33-23-29(24-34-32)27-18-20-30(21-19-27)36-31(35)22-25(3)12-5-2/h14-21,23-25H,4-13,22H2,1-3H3
InChIKeyYXAAFCBKUKUVIE-UHFFFAOYSA-N
XLogP8.84
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-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-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate
CID 139687508
1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate
CID 19866173
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866201
[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
CID 19866302
[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945846
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 20805388
ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901425
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate?
The IUPAC name of [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate (CID 19866276) is [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate.
What is the SMILES notation for [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate?
The canonical SMILES for [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate is CCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CC(C)CCC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate?
The InChIKey is YXAAFCBKUKUVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O2/c1-4-6-7-8-9-10-11-13-26-14-16-28(17-15-26)32-33-23-29(24-34-32)27-18-20-30(21-19-27)36-31(35)22-25(3)12-5-2/h14-21,23-25H,4-13,22H2,1-3H3.
What are the key properties of [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate?
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate has a molecular weight of 486.70 g/mol, XLogP of 8.84, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate is sourced from PubChem (CID 19866276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).