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

C23H21N3O4 — CID 168986684

IUPAC2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
SMILESCOc1c(C(=O)O)nc(C(C)C(c2ccccc2)c2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C23H21N3O4/c1-14(21-25-19(23(28)29)20(30-3)22(27)26(21)2)18(15-9-5-4-6-10-15)17-12-8-7-11-16(17)13-24/h4-12,14,18H,1-3H3,(H,28,29)
InChIKeyKMCZPYOQKLSJCG-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.29
Rot. Bonds6

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

2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (PubChem CID 168986684) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
PubChem CID168986684
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
SMILESCOc1c(C(=O)O)nc(C(C)C(c2ccccc2)c2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C23H21N3O4/c1-14(21-25-19(23(28)29)20(30-3)22(27)26(21)2)18(15-9-5-4-6-10-15)17-12-8-7-11-16(17)13-24/h4-12,14,18H,1-3H3,(H,28,29)
InChIKeyKMCZPYOQKLSJCG-UHFFFAOYSA-N
XLogP3.29
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (CID 168986684) is 2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid is COc1c(C(=O)O)nc(C(C)C(c2ccccc2)c2ccccc2C#N)n(C)c1=O.
What is the InChIKey of 2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is KMCZPYOQKLSJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14(21-25-19(23(28)29)20(30-3)22(27)26(21)2)18(15-9-5-4-6-10-15)17-12-8-7-11-16(17)13-24/h4-12,14,18H,1-3H3,(H,28,29).
What are the key properties of 2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 403.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 168986684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).