1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde

C11H11N3O — CID 2772325

IUPAC1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde
SMILESCc1cc(C)nc(-n2cccc2C=O)n1
InChIInChI=1S/C11H11N3O/c1-8-6-9(2)13-11(12-8)14-5-3-4-10(14)7-15/h3-7H,1-2H3
InChIKeySGXKCXMAAXVCKC-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.70
Rot. Bonds2

About 1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde

1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde (PubChem CID 2772325) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde
PubChem CID2772325
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde
SMILESCc1cc(C)nc(-n2cccc2C=O)n1
InChIInChI=1S/C11H11N3O/c1-8-6-9(2)13-11(12-8)14-5-3-4-10(14)7-15/h3-7H,1-2H3
InChIKeySGXKCXMAAXVCKC-UHFFFAOYSA-N
XLogP1.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde (CID 2772325) is 1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde is Cc1cc(C)nc(-n2cccc2C=O)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde?
The InChIKey is SGXKCXMAAXVCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-8-6-9(2)13-11(12-8)14-5-3-4-10(14)7-15/h3-7H,1-2H3.
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde?
1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde has a molecular weight of 201.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 2772325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).