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

C28H42N2O4 — CID 67681684

IUPAC2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid
SMILESCCCCCCCCCC(C(=O)O)c1cnc(-c2ccc(OCCCCOCCC)cc2)nc1
InChIInChI=1S/C28H42N2O4/c1-3-5-6-7-8-9-10-13-26(28(31)32)24-21-29-27(30-22-24)23-14-16-25(17-15-23)34-20-12-11-19-33-18-4-2/h14-17,21-22,26H,3-13,18-20H2,1-2H3,(H,31,32)
InChIKeyYUYDRWKBRSINAT-UHFFFAOYSA-N
MW470.65 g/mol
LogP7.04
Rot. Bonds19

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

2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid (PubChem CID 67681684) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid
PubChem CID67681684
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid
SMILESCCCCCCCCCC(C(=O)O)c1cnc(-c2ccc(OCCCCOCCC)cc2)nc1
InChIInChI=1S/C28H42N2O4/c1-3-5-6-7-8-9-10-13-26(28(31)32)24-21-29-27(30-22-24)23-14-16-25(17-15-23)34-20-12-11-19-33-18-4-2/h14-17,21-22,26H,3-13,18-20H2,1-2H3,(H,31,32)
InChIKeyYUYDRWKBRSINAT-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'}

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Related Compounds

2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid
CID 67681566
2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid
CID 67681455
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
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-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
CID 23180675
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 23180688
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine
CID 57101450
[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
CID 139711500

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid?
The IUPAC name of 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid (CID 67681684) is 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid.
What is the SMILES notation for 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid?
The canonical SMILES for 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid is CCCCCCCCCC(C(=O)O)c1cnc(-c2ccc(OCCCCOCCC)cc2)nc1.
What is the InChIKey of 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid?
The InChIKey is YUYDRWKBRSINAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-3-5-6-7-8-9-10-13-26(28(31)32)24-21-29-27(30-22-24)23-14-16-25(17-15-23)34-20-12-11-19-33-18-4-2/h14-17,21-22,26H,3-13,18-20H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid?
2-[2-[4-(4-propoxybutoxy)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-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid is sourced from PubChem (CID 67681684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).