2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate

C24H34N2O3 — CID 20667892

IUPAC2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ncc(C(=O)OCC(C)CC)cn2)cc1
InChIInChI=1S/C24H34N2O3/c1-4-6-7-8-9-10-15-28-22-13-11-20(12-14-22)23-25-16-21(17-26-23)24(27)29-18-19(3)5-2/h11-14,16-17,19H,4-10,15,18H2,1-3H3
InChIKeyZXNIPCDZMARLLZ-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.09
Rot. Bonds13

About 2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate

2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate (PubChem CID 20667892) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
PubChem CID20667892
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ncc(C(=O)OCC(C)CC)cn2)cc1
InChIInChI=1S/C24H34N2O3/c1-4-6-7-8-9-10-15-28-22-13-11-20(12-14-22)23-25-16-21(17-26-23)24(27)29-18-19(3)5-2/h11-14,16-17,19H,4-10,15,18H2,1-3H3
InChIKeyZXNIPCDZMARLLZ-UHFFFAOYSA-N
XLogP6.09
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate 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-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 23180688
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate
CID 23180651
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866201
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate?
The IUPAC name of 2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate (CID 20667892) is 2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate is CCCCCCCCOc1ccc(-c2ncc(C(=O)OCC(C)CC)cn2)cc1.
What is the InChIKey of 2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate?
The InChIKey is ZXNIPCDZMARLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-4-6-7-8-9-10-15-28-22-13-11-20(12-14-22)23-25-16-21(17-26-23)24(27)29-18-19(3)5-2/h11-14,16-17,19H,4-10,15,18H2,1-3H3.
What are the key properties of 2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate?
2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 6.09, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 20667892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).