3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

C14H11ClN4O2 — CID 174676991

IUPAC3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
SMILESCc1ccc(-c2cc(C3=NC(C=O)ON3)ncn2)cc1Cl
InChIInChI=1S/C14H11ClN4O2/c1-8-2-3-9(4-10(8)15)11-5-12(17-7-16-11)14-18-13(6-20)21-19-14/h2-7,13H,1H3,(H,18,19)
InChIKeyUSWQIRAHTYWFSQ-UHFFFAOYSA-N
MW302.72 g/mol
LogP1.91
Rot. Bonds3

About 3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 174676991) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is 3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID174676991
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC Name3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
SMILESCc1ccc(-c2cc(C3=NC(C=O)ON3)ncn2)cc1Cl
InChIInChI=1S/C14H11ClN4O2/c1-8-2-3-9(4-10(8)15)11-5-12(17-7-16-11)14-18-13(6-20)21-19-14/h2-7,13H,1H3,(H,18,19)
InChIKeyUSWQIRAHTYWFSQ-UHFFFAOYSA-N
XLogP1.91
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (CID 174676991) is 3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is Cc1ccc(-c2cc(C3=NC(C=O)ON3)ncn2)cc1Cl.
What is the InChIKey of 3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is USWQIRAHTYWFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c1-8-2-3-9(4-10(8)15)11-5-12(17-7-16-11)14-18-13(6-20)21-19-14/h2-7,13H,1H3,(H,18,19).
What are the key properties of 3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 302.72 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 174676991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).