2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid

C15H16N2O3 — CID 14765882

IUPAC2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
SMILESCCCCOc1ccc(-c2ncc(C(=O)O)cn2)cc1
InChIInChI=1S/C15H16N2O3/c1-2-3-8-20-13-6-4-11(5-7-13)14-16-9-12(10-17-14)15(18)19/h4-7,9-10H,2-3,8H2,1H3,(H,18,19)
InChIKeyMPJQWUWJXTVUHX-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.02
Rot. Bonds6

About 2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid

2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid (PubChem CID 14765882) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
PubChem CID14765882
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
SMILESCCCCOc1ccc(-c2ncc(C(=O)O)cn2)cc1
InChIInChI=1S/C15H16N2O3/c1-2-3-8-20-13-6-4-11(5-7-13)14-16-9-12(10-17-14)15(18)19/h4-7,9-10H,2-3,8H2,1H3,(H,18,19)
InChIKeyMPJQWUWJXTVUHX-UHFFFAOYSA-N
XLogP3.02
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid
CID 101149310
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
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
2-[4-(4-decoxyphenyl)phenyl]pyrimidin-5-ol
CID 139654815
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid (CID 14765882) is 2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid is CCCCOc1ccc(-c2ncc(C(=O)O)cn2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid?
The InChIKey is MPJQWUWJXTVUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-3-8-20-13-6-4-11(5-7-13)14-16-9-12(10-17-14)15(18)19/h4-7,9-10H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid?
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 14765882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).