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

C15H13N3O3 — CID 175127591

IUPAC2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid
SMILESN#CCCCOc1ccccc1-c1nccc(C(=O)O)n1
InChIInChI=1S/C15H13N3O3/c16-8-3-4-10-21-13-6-2-1-5-11(13)14-17-9-7-12(18-14)15(19)20/h1-2,5-7,9H,3-4,10H2,(H,19,20)
InChIKeyXFBFZQRTYVXTEY-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.52
Rot. Bonds6

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

2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 175127591) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid
PubChem CID175127591
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid
SMILESN#CCCCOc1ccccc1-c1nccc(C(=O)O)n1
InChIInChI=1S/C15H13N3O3/c16-8-3-4-10-21-13-6-2-1-5-11(13)14-17-9-7-12(18-14)15(19)20/h1-2,5-7,9H,3-4,10H2,(H,19,20)
InChIKeyXFBFZQRTYVXTEY-UHFFFAOYSA-N
XLogP2.52
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid (CID 175127591) is 2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid is N#CCCCOc1ccccc1-c1nccc(C(=O)O)n1.
What is the InChIKey of 2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is XFBFZQRTYVXTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c16-8-3-4-10-21-13-6-2-1-5-11(13)14-17-9-7-12(18-14)15(19)20/h1-2,5-7,9H,3-4,10H2,(H,19,20).
What are the key properties of 2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid?
2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanopropoxy)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 175127591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).