[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate

C29H36N2O3 — CID 19866201

IUPAC[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
SMILESCCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)CC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C29H36N2O3/c1-4-6-7-8-9-18-33-26-14-12-24(13-15-26)29-30-20-25(21-31-29)23-10-16-27(17-11-23)34-28(32)19-22(3)5-2/h10-17,20-22H,4-9,18-19H2,1-3H3
InChIKeyBLBBMOIJXOAMJT-UHFFFAOYSA-N
MW460.62 g/mol
LogP7.50
Rot. Bonds13

About [4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate

[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate (PubChem CID 19866201) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is [4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate.

Molecular Properties

Compound Name[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
PubChem CID19866201
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
SMILESCCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)CC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C29H36N2O3/c1-4-6-7-8-9-18-33-26-14-12-24(13-15-26)29-30-20-25(21-31-29)23-10-16-27(17-11-23)34-28(32)19-22(3)5-2/h10-17,20-22H,4-9,18-19H2,1-3H3
InChIKeyBLBBMOIJXOAMJT-UHFFFAOYSA-N
XLogP7.50
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
[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
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
CID 19866276
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
[4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate
CID 102426863
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 20667892
bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate
CID 139687508

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate?
The IUPAC name of [4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate (CID 19866201) is [4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate.
What is the SMILES notation for [4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate?
The canonical SMILES for [4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate is CCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)CC(C)CC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate?
The InChIKey is BLBBMOIJXOAMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-4-6-7-8-9-18-33-26-14-12-24(13-15-26)29-30-20-25(21-31-29)23-10-16-27(17-11-23)34-28(32)19-22(3)5-2/h10-17,20-22H,4-9,18-19H2,1-3H3.
What are the key properties of [4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate?
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate has a molecular weight of 460.62 g/mol, XLogP of 7.50, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate is sourced from PubChem (CID 19866201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).