2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine

C17H12Cl2N2O — CID 171627180

IUPAC2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine
SMILESCOc1cc(-c2ccccc2)cc(-c2nc(Cl)ncc2Cl)c1
InChIInChI=1S/C17H12Cl2N2O/c1-22-14-8-12(11-5-3-2-4-6-11)7-13(9-14)16-15(18)10-20-17(19)21-16/h2-10H,1H3
InChIKeySIPUUKKNZAPEPV-UHFFFAOYSA-N
MW331.20 g/mol
LogP5.13
Rot. Bonds3

About 2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine

2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine (PubChem CID 171627180) has the molecular formula C17H12Cl2N2O and a molecular weight of 331.20 g/mol. Its IUPAC name is 2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine
PubChem CID171627180
Molecular FormulaC17H12Cl2N2O
Molecular Weight331.20 g/mol
Exact Mass330.03
IUPAC Name2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine
SMILESCOc1cc(-c2ccccc2)cc(-c2nc(Cl)ncc2Cl)c1
InChIInChI=1S/C17H12Cl2N2O/c1-22-14-8-12(11-5-3-2-4-6-11)7-13(9-14)16-15(18)10-20-17(19)21-16/h2-10H,1H3
InChIKeySIPUUKKNZAPEPV-UHFFFAOYSA-N
XLogP5.13
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 ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine?
The IUPAC name of 2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine (CID 171627180) is 2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine.
What is the SMILES notation for 2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine?
The canonical SMILES for 2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine is COc1cc(-c2ccccc2)cc(-c2nc(Cl)ncc2Cl)c1.
What is the InChIKey of 2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine?
The InChIKey is SIPUUKKNZAPEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O/c1-22-14-8-12(11-5-3-2-4-6-11)7-13(9-14)16-15(18)10-20-17(19)21-16/h2-10H,1H3.
What are the key properties of 2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine?
2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine has a molecular weight of 331.20 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine is sourced from PubChem (CID 171627180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).