4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid

C16H14N4O3 — CID 155533474

IUPAC4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid
SMILESC=C(C)COc1ccc(-c2ncc(C(=O)O)c(N)n2)cc1C#N
InChIInChI=1S/C16H14N4O3/c1-9(2)8-23-13-4-3-10(5-11(13)6-17)15-19-7-12(16(21)22)14(18)20-15/h3-5,7H,1,8H2,2H3,(H,21,22)(H2,18,19,20)
InChIKeyZQJADFOHBCXILG-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.25
Rot. Bonds5

About 4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid

4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 155533474) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid
PubChem CID155533474
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid
SMILESC=C(C)COc1ccc(-c2ncc(C(=O)O)c(N)n2)cc1C#N
InChIInChI=1S/C16H14N4O3/c1-9(2)8-23-13-4-3-10(5-11(13)6-17)15-19-7-12(16(21)22)14(18)20-15/h3-5,7H,1,8H2,2H3,(H,21,22)(H2,18,19,20)
InChIKeyZQJADFOHBCXILG-UHFFFAOYSA-N
XLogP2.25
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid (CID 155533474) is 4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid is C=C(C)COc1ccc(-c2ncc(C(=O)O)c(N)n2)cc1C#N.
What is the InChIKey of 4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid?
The InChIKey is ZQJADFOHBCXILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-9(2)8-23-13-4-3-10(5-11(13)6-17)15-19-7-12(16(21)22)14(18)20-15/h3-5,7H,1,8H2,2H3,(H,21,22)(H2,18,19,20).
What are the key properties of 4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid?
4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155533474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).