2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid

C17H19ClN2O3 — CID 70257524

IUPAC2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid
SMILESCCOc1nc(-c2ccc(Cl)cc2)nc(CC(C)C)c1C(=O)O
InChIInChI=1S/C17H19ClN2O3/c1-4-23-16-14(17(21)22)13(9-10(2)3)19-15(20-16)11-5-7-12(18)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,21,22)
InChIKeyRWISVYXZHZGFTN-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.09
Rot. Bonds6

About 2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid

2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid (PubChem CID 70257524) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid
PubChem CID70257524
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid
SMILESCCOc1nc(-c2ccc(Cl)cc2)nc(CC(C)C)c1C(=O)O
InChIInChI=1S/C17H19ClN2O3/c1-4-23-16-14(17(21)22)13(9-10(2)3)19-15(20-16)11-5-7-12(18)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,21,22)
InChIKeyRWISVYXZHZGFTN-UHFFFAOYSA-N
XLogP4.09
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid (CID 70257524) is 2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid is CCOc1nc(-c2ccc(Cl)cc2)nc(CC(C)C)c1C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid?
The InChIKey is RWISVYXZHZGFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-4-23-16-14(17(21)22)13(9-10(2)3)19-15(20-16)11-5-7-12(18)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,21,22).
What are the key properties of 2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid?
2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid has a molecular weight of 334.80 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-ethoxy-6-(2-methylpropyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 70257524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).