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

C17H17N3O4 — CID 155520980

IUPAC2-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIInChI=1S/C17H17N3O4/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)15-19-9-13(17(22)23)16(21)20-15/h3-4,7,9-10H,5-6H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyDDVIQHMCDVHXIN-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.43
Rot. Bonds6

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

2-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 155520980) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID155520980
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIInChI=1S/C17H17N3O4/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)15-19-9-13(17(22)23)16(21)20-15/h3-4,7,9-10H,5-6H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyDDVIQHMCDVHXIN-UHFFFAOYSA-N
XLogP2.43
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.43
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-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 155520980) is 2-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is CC(C)CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N.
What is the InChIKey of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is DDVIQHMCDVHXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)15-19-9-13(17(22)23)16(21)20-15/h3-4,7,9-10H,5-6H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155520980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).