7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid

C16H13ClN2O2 — CID 1473716

IUPAC7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid
SMILESCc1cc(C)n2cc(-c3ccc(Cl)cc3)c(C(=O)O)c2n1
InChIInChI=1S/C16H13ClN2O2/c1-9-7-10(2)19-8-13(11-3-5-12(17)6-4-11)14(16(20)21)15(19)18-9/h3-8H,1-2H3,(H,20,21)
InChIKeyJBQMLOWLXLEWKA-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.97
Rot. Bonds2

About 7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid

7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid (PubChem CID 1473716) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid
PubChem CID1473716
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid
SMILESCc1cc(C)n2cc(-c3ccc(Cl)cc3)c(C(=O)O)c2n1
InChIInChI=1S/C16H13ClN2O2/c1-9-7-10(2)19-8-13(11-3-5-12(17)6-4-11)14(16(20)21)15(19)18-9/h3-8H,1-2H3,(H,20,21)
InChIKeyJBQMLOWLXLEWKA-UHFFFAOYSA-N
XLogP3.97
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid?
The IUPAC name of 7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid (CID 1473716) is 7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid.
What is the SMILES notation for 7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid?
The canonical SMILES for 7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid is Cc1cc(C)n2cc(-c3ccc(Cl)cc3)c(C(=O)O)c2n1.
What is the InChIKey of 7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid?
The InChIKey is JBQMLOWLXLEWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-9-7-10(2)19-8-13(11-3-5-12(17)6-4-11)14(16(20)21)15(19)18-9/h3-8H,1-2H3,(H,20,21).
What are the key properties of 7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid?
7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid has a molecular weight of 300.75 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid is sourced from PubChem (CID 1473716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).