2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid

C11H11N3O2 — CID 82285097

IUPAC2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(-c2cc[nH]c2)n1
InChIInChI=1S/C11H11N3O2/c1-6-9(11(15)16)10(14-7(2)13-6)8-3-4-12-5-8/h3-5,12H,1-2H3,(H,15,16)
InChIKeyVGTRJJUNNVXZRM-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.79
Rot. Bonds2

About 2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid

2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid (PubChem CID 82285097) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid
PubChem CID82285097
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(-c2cc[nH]c2)n1
InChIInChI=1S/C11H11N3O2/c1-6-9(11(15)16)10(14-7(2)13-6)8-3-4-12-5-8/h3-5,12H,1-2H3,(H,15,16)
InChIKeyVGTRJJUNNVXZRM-UHFFFAOYSA-N
XLogP1.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid (CID 82285097) is 2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(-c2cc[nH]c2)n1.
What is the InChIKey of 2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid?
The InChIKey is VGTRJJUNNVXZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-6-9(11(15)16)10(14-7(2)13-6)8-3-4-12-5-8/h3-5,12H,1-2H3,(H,15,16).
What are the key properties of 2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid?
2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82285097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).