2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

C15H13N3O5 — CID 135434351

IUPAC2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESN#CCCCOc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1
InChIInChI=1S/C15H13N3O5/c16-6-1-2-7-23-10-5-3-4-9(8-10)13-17-11(15(21)22)12(19)14(20)18-13/h3-5,8,19H,1-2,7H2,(H,21,22)(H,17,18,20)
InChIKeyMEMRKCCEXKZGEB-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.52
Rot. Bonds6

About 2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434351) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434351
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESN#CCCCOc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1
InChIInChI=1S/C15H13N3O5/c16-6-1-2-7-23-10-5-3-4-9(8-10)13-17-11(15(21)22)12(19)14(20)18-13/h3-5,8,19H,1-2,7H2,(H,21,22)(H,17,18,20)
InChIKeyMEMRKCCEXKZGEB-UHFFFAOYSA-N
XLogP1.52
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434351) is 2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is N#CCCCOc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1.
What is the InChIKey of 2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is MEMRKCCEXKZGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c16-6-1-2-7-23-10-5-3-4-9(8-10)13-17-11(15(21)22)12(19)14(20)18-13/h3-5,8,19H,1-2,7H2,(H,21,22)(H,17,18,20).
What are the key properties of 2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 315.29 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-cyanopropoxy)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).