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

C17H12Cl2N2O — CID 1472468

IUPAC2-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine
SMILESCc1cc(Cl)ccc1Oc1ncc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C17H12Cl2N2O/c1-11-8-15(19)6-7-16(11)22-17-20-9-13(10-21-17)12-2-4-14(18)5-3-12/h2-10H,1H3
InChIKeyRYJNIAMKYHXAOS-UHFFFAOYSA-N
MW331.20 g/mol
LogP5.55
Rot. Bonds3

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

2-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine (PubChem CID 1472468) has the molecular formula C17H12Cl2N2O and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine
PubChem CID1472468
Molecular FormulaC17H12Cl2N2O
Molecular Weight331.20 g/mol
Exact Mass330.03
IUPAC Name2-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine
SMILESCc1cc(Cl)ccc1Oc1ncc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C17H12Cl2N2O/c1-11-8-15(19)6-7-16(11)22-17-20-9-13(10-21-17)12-2-4-14(18)5-3-12/h2-10H,1H3
InChIKeyRYJNIAMKYHXAOS-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-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine (CID 1472468) is 2-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine is Cc1cc(Cl)ccc1Oc1ncc(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine?
The InChIKey is RYJNIAMKYHXAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O/c1-11-8-15(19)6-7-16(11)22-17-20-9-13(10-21-17)12-2-4-14(18)5-3-12/h2-10H,1H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine?
2-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine 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-(4-chloro-2-methylphenoxy)-5-(4-chlorophenyl)pyrimidine is sourced from PubChem (CID 1472468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).