2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid

C28H42N2O4 — CID 67681455

IUPAC2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid
SMILESCCCCCCCCCC(C(=O)O)c1cnc(-c2ccc(OCCCCCCOC)cc2)nc1
InChIInChI=1S/C28H42N2O4/c1-3-4-5-6-7-8-11-14-26(28(31)32)24-21-29-27(30-22-24)23-15-17-25(18-16-23)34-20-13-10-9-12-19-33-2/h15-18,21-22,26H,3-14,19-20H2,1-2H3,(H,31,32)
InChIKeyJCJUPTUTCRUJOR-UHFFFAOYSA-N
MW470.65 g/mol
LogP7.04
Rot. Bonds19

About 2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid

2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid (PubChem CID 67681455) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is 2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid.

Molecular Properties

Compound Name2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid
PubChem CID67681455
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid
SMILESCCCCCCCCCC(C(=O)O)c1cnc(-c2ccc(OCCCCCCOC)cc2)nc1
InChIInChI=1S/C28H42N2O4/c1-3-4-5-6-7-8-11-14-26(28(31)32)24-21-29-27(30-22-24)23-15-17-25(18-16-23)34-20-13-10-9-12-19-33-2/h15-18,21-22,26H,3-14,19-20H2,1-2H3,(H,31,32)
InChIKeyJCJUPTUTCRUJOR-UHFFFAOYSA-N
XLogP7.04
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid 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-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid
CID 67681684
2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid
CID 67681566
2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid
CID 172706688
2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid
CID 67801993
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 23180688
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid?
The IUPAC name of 2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid (CID 67681455) is 2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid.
What is the SMILES notation for 2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid?
The canonical SMILES for 2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid is CCCCCCCCCC(C(=O)O)c1cnc(-c2ccc(OCCCCCCOC)cc2)nc1.
What is the InChIKey of 2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid?
The InChIKey is JCJUPTUTCRUJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-3-4-5-6-7-8-11-14-26(28(31)32)24-21-29-27(30-22-24)23-15-17-25(18-16-23)34-20-13-10-9-12-19-33-2/h15-18,21-22,26H,3-14,19-20H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid?
2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid has a molecular weight of 470.65 g/mol, XLogP of 7.04, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid is sourced from PubChem (CID 67681455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).