2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine

C17H12Cl2N2O — CID 71493533

IUPAC2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine
SMILESCc1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)nc(Cl)n1
InChIInChI=1S/C17H12Cl2N2O/c1-11-10-16(21-17(19)20-11)12-2-6-14(7-3-12)22-15-8-4-13(18)5-9-15/h2-10H,1H3
InChIKeyWZBFBKVXBJJELO-UHFFFAOYSA-N
MW331.20 g/mol
LogP5.55
Rot. Bonds3

About 2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine

2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine (PubChem CID 71493533) has the molecular formula C17H12Cl2N2O and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine.

Molecular Properties

Compound Name2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine
PubChem CID71493533
Molecular FormulaC17H12Cl2N2O
Molecular Weight331.20 g/mol
Exact Mass330.03
IUPAC Name2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine
SMILESCc1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)nc(Cl)n1
InChIInChI=1S/C17H12Cl2N2O/c1-11-10-16(21-17(19)20-11)12-2-6-14(7-3-12)22-15-8-4-13(18)5-9-15/h2-10H,1H3
InChIKeyWZBFBKVXBJJELO-UHFFFAOYSA-N
XLogP5.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.20
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine?
The IUPAC name of 2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine (CID 71493533) is 2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine.
What is the SMILES notation for 2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine?
The canonical SMILES for 2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine is Cc1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)nc(Cl)n1.
What is the InChIKey of 2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine?
The InChIKey is WZBFBKVXBJJELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O/c1-11-10-16(21-17(19)20-11)12-2-6-14(7-3-12)22-15-8-4-13(18)5-9-15/h2-10H,1H3.
What are the key properties of 2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine?
2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine has a molecular weight of 331.20 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(4-chlorophenoxy)phenyl]-6-methylpyrimidine is sourced from PubChem (CID 71493533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).