4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde

C15H11ClN2O2 — CID 114734107

IUPAC4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde
SMILESCc1ccc2oc(-c3nc(C)nc(Cl)c3C=O)cc2c1
InChIInChI=1S/C15H11ClN2O2/c1-8-3-4-12-10(5-8)6-13(20-12)14-11(7-19)15(16)18-9(2)17-14/h3-7H,1-2H3
InChIKeyVRJFMFHRCVTTGG-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.97
Rot. Bonds2

About 4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde (PubChem CID 114734107) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde
PubChem CID114734107
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde
SMILESCc1ccc2oc(-c3nc(C)nc(Cl)c3C=O)cc2c1
InChIInChI=1S/C15H11ClN2O2/c1-8-3-4-12-10(5-8)6-13(20-12)14-11(7-19)15(16)18-9(2)17-14/h3-7H,1-2H3
InChIKeyVRJFMFHRCVTTGG-UHFFFAOYSA-N
XLogP3.97
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.97
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 4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde (CID 114734107) is 4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde is Cc1ccc2oc(-c3nc(C)nc(Cl)c3C=O)cc2c1.
What is the InChIKey of 4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde?
The InChIKey is VRJFMFHRCVTTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c1-8-3-4-12-10(5-8)6-13(20-12)14-11(7-19)15(16)18-9(2)17-14/h3-7H,1-2H3.
What are the key properties of 4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde has a molecular weight of 286.72 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 114734107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).