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

C15H13N3O4 — CID 155536110

IUPAC2-(3-cyano-4-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)Oc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIInChI=1S/C15H13N3O4/c1-8(2)22-12-4-3-9(5-10(12)6-16)13-17-7-11(15(20)21)14(19)18-13/h3-5,7-8H,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyLYSXBFPHQFJUDN-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.79
Rot. Bonds4

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

2-(3-cyano-4-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 155536110) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-(3-cyano-4-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-4-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID155536110
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name2-(3-cyano-4-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)Oc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIInChI=1S/C15H13N3O4/c1-8(2)22-12-4-3-9(5-10(12)6-16)13-17-7-11(15(20)21)14(19)18-13/h3-5,7-8H,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyLYSXBFPHQFJUDN-UHFFFAOYSA-N
XLogP1.79
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.79
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-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-cyano-4-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 155536110) is 2-(3-cyano-4-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-4-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-cyano-4-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is CC(C)Oc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N.
What is the InChIKey of 2-(3-cyano-4-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is LYSXBFPHQFJUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-8(2)22-12-4-3-9(5-10(12)6-16)13-17-7-11(15(20)21)14(19)18-13/h3-5,7-8H,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-(3-cyano-4-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(3-cyano-4-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 299.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-propan-2-yloxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155536110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).