2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C19H13N3O4 — CID 155529222

IUPAC2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)c(=O)[nH]2)ccc1OCc1ccccc1
InChIInChI=1S/C19H13N3O4/c20-9-14-8-13(17-21-10-15(19(24)25)18(23)22-17)6-7-16(14)26-11-12-4-2-1-3-5-12/h1-8,10H,11H2,(H,24,25)(H,21,22,23)
InChIKeyBTAXEIWDUYUDBZ-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.59
Rot. Bonds5

About 2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 155529222) has the molecular formula C19H13N3O4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID155529222
Molecular FormulaC19H13N3O4
Molecular Weight347.33 g/mol
Exact Mass347.09
IUPAC Name2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)c(=O)[nH]2)ccc1OCc1ccccc1
InChIInChI=1S/C19H13N3O4/c20-9-14-8-13(17-21-10-15(19(24)25)18(23)22-17)6-7-16(14)26-11-12-4-2-1-3-5-12/h1-8,10H,11H2,(H,24,25)(H,21,22,23)
InChIKeyBTAXEIWDUYUDBZ-UHFFFAOYSA-N
XLogP2.59
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 155529222) is 2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is N#Cc1cc(-c2ncc(C(=O)O)c(=O)[nH]2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is BTAXEIWDUYUDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4/c20-9-14-8-13(17-21-10-15(19(24)25)18(23)22-17)6-7-16(14)26-11-12-4-2-1-3-5-12/h1-8,10H,11H2,(H,24,25)(H,21,22,23).
What are the key properties of 2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 347.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-phenylmethoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155529222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).