2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid

C16H15N3O3 — CID 175125245

IUPAC2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid
SMILESCC(C#N)CCOc1ccc(-c2nccc(C(=O)O)n2)cc1
InChIInChI=1S/C16H15N3O3/c1-11(10-17)7-9-22-13-4-2-12(3-5-13)15-18-8-6-14(19-15)16(20)21/h2-6,8,11H,7,9H2,1H3,(H,20,21)
InChIKeyAXTOUZMXAJAXDZ-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.77
Rot. Bonds6

About 2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid

2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 175125245) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid
PubChem CID175125245
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid
SMILESCC(C#N)CCOc1ccc(-c2nccc(C(=O)O)n2)cc1
InChIInChI=1S/C16H15N3O3/c1-11(10-17)7-9-22-13-4-2-12(3-5-13)15-18-8-6-14(19-15)16(20)21/h2-6,8,11H,7,9H2,1H3,(H,20,21)
InChIKeyAXTOUZMXAJAXDZ-UHFFFAOYSA-N
XLogP2.77
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid
CID 130454649
2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid
CID 151396435
4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile
CID 70428472
2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid
CID 156772067
2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 175127591
2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid
CID 145227831
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate
CID 174475566
[4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium
CID 19808921
4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine
CID 70441655
4-(4-methylpentoxy)benzoic acid
CID 22645282
2-(2-methylpropyl)pyrimidine-4-carboxylic acid
CID 62749024
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid (CID 175125245) is 2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid is CC(C#N)CCOc1ccc(-c2nccc(C(=O)O)n2)cc1.
What is the InChIKey of 2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is AXTOUZMXAJAXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-11(10-17)7-9-22-13-4-2-12(3-5-13)15-18-8-6-14(19-15)16(20)21/h2-6,8,11H,7,9H2,1H3,(H,20,21).
What are the key properties of 2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid?
2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 175125245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).