2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C23H21N3O4 — CID 155515363

IUPAC2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ccc(COc2ccc(-c3ncc(C(=O)O)c(=O)[nH]3)cc2C#N)cc1
InChIInChI=1S/C23H21N3O4/c1-23(2,3)17-7-4-14(5-8-17)13-30-19-9-6-15(10-16(19)11-24)20-25-12-18(22(28)29)21(27)26-20/h4-10,12H,13H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyIDYPCDRYMBKRSI-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.88
Rot. Bonds5

About 2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 155515363) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID155515363
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ccc(COc2ccc(-c3ncc(C(=O)O)c(=O)[nH]3)cc2C#N)cc1
InChIInChI=1S/C23H21N3O4/c1-23(2,3)17-7-4-14(5-8-17)13-30-19-9-6-15(10-16(19)11-24)20-25-12-18(22(28)29)21(27)26-20/h4-10,12H,13H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyIDYPCDRYMBKRSI-UHFFFAOYSA-N
XLogP3.88
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 155515363) is 2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is CC(C)(C)c1ccc(COc2ccc(-c3ncc(C(=O)O)c(=O)[nH]3)cc2C#N)cc1.
What is the InChIKey of 2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is IDYPCDRYMBKRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-23(2,3)17-7-4-14(5-8-17)13-30-19-9-6-15(10-16(19)11-24)20-25-12-18(22(28)29)21(27)26-20/h4-10,12H,13H2,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 403.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155515363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).