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

C26H38N2O4 — CID 67681566

IUPAC2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid
SMILESCCCCCCCC(C(=O)O)c1cnc(-c2ccc(OCCCCOCCC)cc2)nc1
InChIInChI=1S/C26H38N2O4/c1-3-5-6-7-8-11-24(26(29)30)22-19-27-25(28-20-22)21-12-14-23(15-13-21)32-18-10-9-17-31-16-4-2/h12-15,19-20,24H,3-11,16-18H2,1-2H3,(H,29,30)
InChIKeyYDBAITXFGDOLJN-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.26
Rot. Bonds17

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

2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid (PubChem CID 67681566) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid
PubChem CID67681566
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid
SMILESCCCCCCCC(C(=O)O)c1cnc(-c2ccc(OCCCCOCCC)cc2)nc1
InChIInChI=1S/C26H38N2O4/c1-3-5-6-7-8-11-24(26(29)30)22-19-27-25(28-20-22)21-12-14-23(15-13-21)32-18-10-9-17-31-16-4-2/h12-15,19-20,24H,3-11,16-18H2,1-2H3,(H,29,30)
InChIKeyYDBAITXFGDOLJN-UHFFFAOYSA-N
XLogP6.26
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.26
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]undecanoic acid
CID 67681684
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]nonanoic acid?
The IUPAC name of 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid (CID 67681566) is 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid.
What is the SMILES notation for 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid?
The canonical SMILES for 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid is CCCCCCCC(C(=O)O)c1cnc(-c2ccc(OCCCCOCCC)cc2)nc1.
What is the InChIKey of 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid?
The InChIKey is YDBAITXFGDOLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-3-5-6-7-8-11-24(26(29)30)22-19-27-25(28-20-22)21-12-14-23(15-13-21)32-18-10-9-17-31-16-4-2/h12-15,19-20,24H,3-11,16-18H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid?
2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid has a molecular weight of 442.60 g/mol, XLogP of 6.26, 17 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]nonanoic acid is sourced from PubChem (CID 67681566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).