2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine

C14H12Cl2N2O — CID 131713232

IUPAC2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine
SMILESC=CCOCc1cc(-c2ncccn2)c(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2N2O/c1-2-6-19-9-10-7-11(13(16)8-12(10)15)14-17-4-3-5-18-14/h2-5,7-8H,1,6,9H2
InChIKeyXSLSGKDIKYIRKW-UHFFFAOYSA-N
MW295.17 g/mol
LogP4.15
Rot. Bonds5

About 2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine

2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine (PubChem CID 131713232) has the molecular formula C14H12Cl2N2O and a molecular weight of 295.17 g/mol. Its IUPAC name is 2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine
PubChem CID131713232
Molecular FormulaC14H12Cl2N2O
Molecular Weight295.17 g/mol
Exact Mass294.03
IUPAC Name2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine
SMILESC=CCOCc1cc(-c2ncccn2)c(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2N2O/c1-2-6-19-9-10-7-11(13(16)8-12(10)15)14-17-4-3-5-18-14/h2-5,7-8H,1,6,9H2
InChIKeyXSLSGKDIKYIRKW-UHFFFAOYSA-N
XLogP4.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine?
The IUPAC name of 2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine (CID 131713232) is 2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine?
The canonical SMILES for 2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine is C=CCOCc1cc(-c2ncccn2)c(Cl)cc1Cl.
What is the InChIKey of 2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine?
The InChIKey is XSLSGKDIKYIRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O/c1-2-6-19-9-10-7-11(13(16)8-12(10)15)14-17-4-3-5-18-14/h2-5,7-8H,1,6,9H2.
What are the key properties of 2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine?
2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine has a molecular weight of 295.17 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-5-(prop-2-enoxymethyl)phenyl]pyrimidine is sourced from PubChem (CID 131713232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).