5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine

C17H13ClN2O — CID 1472454

IUPAC5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine
SMILESCc1cccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)c1
InChIInChI=1S/C17H13ClN2O/c1-12-3-2-4-16(9-12)21-17-19-10-14(11-20-17)13-5-7-15(18)8-6-13/h2-11H,1H3
InChIKeyDVADJDFKSKVXSM-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.90
Rot. Bonds3

About 5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine

5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine (PubChem CID 1472454) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine
PubChem CID1472454
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine
SMILESCc1cccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)c1
InChIInChI=1S/C17H13ClN2O/c1-12-3-2-4-16(9-12)21-17-19-10-14(11-20-17)13-5-7-15(18)8-6-13/h2-11H,1H3
InChIKeyDVADJDFKSKVXSM-UHFFFAOYSA-N
XLogP4.90
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine (CID 1472454) is 5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine is Cc1cccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)c1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine?
The InChIKey is DVADJDFKSKVXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-12-3-2-4-16(9-12)21-17-19-10-14(11-20-17)13-5-7-15(18)8-6-13/h2-11H,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine?
5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine has a molecular weight of 296.76 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(3-methylphenoxy)pyrimidine is sourced from PubChem (CID 1472454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).