5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid

C15H13N3O3 — CID 62085939

IUPAC5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Oc2ccccc2C#N)c(C(=O)O)n1
InChIInChI=1S/C15H13N3O3/c1-9(2)14-17-8-12(13(18-14)15(19)20)21-11-6-4-3-5-10(11)7-16/h3-6,8-9H,1-2H3,(H,19,20)
InChIKeyRULUQLQJCBJWAQ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.96
Rot. Bonds4

About 5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid

5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 62085939) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID62085939
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Oc2ccccc2C#N)c(C(=O)O)n1
InChIInChI=1S/C15H13N3O3/c1-9(2)14-17-8-12(13(18-14)15(19)20)21-11-6-4-3-5-10(11)7-16/h3-6,8-9H,1-2H3,(H,19,20)
InChIKeyRULUQLQJCBJWAQ-UHFFFAOYSA-N
XLogP2.96
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,4-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62085766
5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 64718870
5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62085770
2-(2-cyanophenoxy)benzonitrile
CID 13435570
2-propan-2-yl-5-(2-propan-2-yloxyethoxy)pyrimidine-4-carboxylic acid
CID 62084512
5-cyclohexyloxy-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62085600
2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 166222123
5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 28952426
2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 78941465
tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate
CID 166368688
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
2-[4-(1-hydroxyethyl)phenoxy]benzonitrile
CID 43506326

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 62085939) is 5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(Oc2ccccc2C#N)c(C(=O)O)n1.
What is the InChIKey of 5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is RULUQLQJCBJWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-9(2)14-17-8-12(13(18-14)15(19)20)21-11-6-4-3-5-10(11)7-16/h3-6,8-9H,1-2H3,(H,19,20).
What are the key properties of 5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62085939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).