4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid

C24H34N2O2 — CID 67941013

IUPAC4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid
SMILESCCCCCCCCC(CCCC)c1ccnc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C24H34N2O2/c1-3-5-7-8-9-10-12-19(11-6-4-2)22-17-18-25-23(26-22)20-13-15-21(16-14-20)24(27)28/h13-19H,3-12H2,1-2H3,(H,27,28)
InChIKeyBYYSJRULDOZWGP-UHFFFAOYSA-N
MW382.55 g/mol
LogP6.87
Rot. Bonds13

About 4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid

4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid (PubChem CID 67941013) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid
PubChem CID67941013
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid
SMILESCCCCCCCCC(CCCC)c1ccnc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C24H34N2O2/c1-3-5-7-8-9-10-12-19(11-6-4-2)22-17-18-25-23(26-22)20-13-15-21(16-14-20)24(27)28/h13-19H,3-12H2,1-2H3,(H,27,28)
InChIKeyBYYSJRULDOZWGP-UHFFFAOYSA-N
XLogP6.87
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine
CID 70441655
2-methylsulfanyl-4-tridecan-7-ylpyrimidine
CID 155462393
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
4-(1-trimethylsilyloctyl)benzoic acid
CID 19763849
2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid
CID 122060341
4-[4-(4-bromooctoxy)phenyl]benzoic acid
CID 21182331
4-(4-dodecylphenyl)benzoic acid
CID 3092136
benzoic acid;decan-5-ol
CID 71345643
4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 11637659
hexadecane;4-hydroxybenzoic acid
CID 66671223

Frequently Asked Questions

What is the IUPAC name of 4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid?
The IUPAC name of 4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid (CID 67941013) is 4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid?
The canonical SMILES for 4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid is CCCCCCCCC(CCCC)c1ccnc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid?
The InChIKey is BYYSJRULDOZWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-3-5-7-8-9-10-12-19(11-6-4-2)22-17-18-25-23(26-22)20-13-15-21(16-14-20)24(27)28/h13-19H,3-12H2,1-2H3,(H,27,28).
What are the key properties of 4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid?
4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid has a molecular weight of 382.55 g/mol, XLogP of 6.87, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid is sourced from PubChem (CID 67941013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).