2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid

C26H26N4O5 — CID 170945445

IUPAC2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
SMILESCOc1c(C(=O)O)nc(C(C)C(c2ccccc2)c2ccc(C(=O)N(C)C)cc2C#N)n(C)c1=O
InChIInChI=1S/C26H26N4O5/c1-15(23-28-21(26(33)34)22(35-5)25(32)30(23)4)20(16-9-7-6-8-10-16)19-12-11-17(13-18(19)14-27)24(31)29(2)3/h6-13,15,20H,1-5H3,(H,33,34)
InChIKeyJURQRAAIGFKSAC-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.00
Rot. Bonds7

About 2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid

2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (PubChem CID 170945445) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
PubChem CID170945445
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
SMILESCOc1c(C(=O)O)nc(C(C)C(c2ccccc2)c2ccc(C(=O)N(C)C)cc2C#N)n(C)c1=O
InChIInChI=1S/C26H26N4O5/c1-15(23-28-21(26(33)34)22(35-5)25(32)30(23)4)20(16-9-7-6-8-10-16)19-12-11-17(13-18(19)14-27)24(31)29(2)3/h6-13,15,20H,1-5H3,(H,33,34)
InChIKeyJURQRAAIGFKSAC-UHFFFAOYSA-N
XLogP3.00
TPSA125.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (CID 170945445) is 2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid is COc1c(C(=O)O)nc(C(C)C(c2ccccc2)c2ccc(C(=O)N(C)C)cc2C#N)n(C)c1=O.
What is the InChIKey of 2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is JURQRAAIGFKSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-15(23-28-21(26(33)34)22(35-5)25(32)30(23)4)20(16-9-7-6-8-10-16)19-12-11-17(13-18(19)14-27)24(31)29(2)3/h6-13,15,20H,1-5H3,(H,33,34).
What are the key properties of 2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 474.52 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 170945445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).