2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid

C16H13N3O4 — CID 175062594

IUPAC2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid
SMILESCc1nc(OCC=CC#N)n(-c2ccccc2)c(=O)c1C(=O)O
InChIInChI=1S/C16H13N3O4/c1-11-13(15(21)22)14(20)19(12-7-3-2-4-8-12)16(18-11)23-10-6-5-9-17/h2-8H,10H2,1H3,(H,21,22)
InChIKeyONLZXXGGQKJDOK-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.70
Rot. Bonds5

About 2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid

2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid (PubChem CID 175062594) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid
PubChem CID175062594
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid
SMILESCc1nc(OCC=CC#N)n(-c2ccccc2)c(=O)c1C(=O)O
InChIInChI=1S/C16H13N3O4/c1-11-13(15(21)22)14(20)19(12-7-3-2-4-8-12)16(18-11)23-10-6-5-9-17/h2-8H,10H2,1H3,(H,21,22)
InChIKeyONLZXXGGQKJDOK-UHFFFAOYSA-N
XLogP1.70
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid (CID 175062594) is 2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid is Cc1nc(OCC=CC#N)n(-c2ccccc2)c(=O)c1C(=O)O.
What is the InChIKey of 2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid?
The InChIKey is ONLZXXGGQKJDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-11-13(15(21)22)14(20)19(12-7-3-2-4-8-12)16(18-11)23-10-6-5-9-17/h2-8H,10H2,1H3,(H,21,22).
What are the key properties of 2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid?
2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoprop-2-enoxy)-4-methyl-6-oxo-1-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 175062594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).