4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine

C16H12Cl2N2S — CID 79422292

IUPAC4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine
SMILESCc1cccc(-c2c(Cl)nc(-c3sccc3C)nc2Cl)c1
InChIInChI=1S/C16H12Cl2N2S/c1-9-4-3-5-11(8-9)12-14(17)19-16(20-15(12)18)13-10(2)6-7-21-13/h3-8H,1-2H3
InChIKeyHLUFUKMKILBRMU-UHFFFAOYSA-N
MW335.26 g/mol
LogP5.80
Rot. Bonds2

About 4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine

4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine (PubChem CID 79422292) has the molecular formula C16H12Cl2N2S and a molecular weight of 335.26 g/mol. Its IUPAC name is 4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine
PubChem CID79422292
Molecular FormulaC16H12Cl2N2S
Molecular Weight335.26 g/mol
Exact Mass334.01
IUPAC Name4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine
SMILESCc1cccc(-c2c(Cl)nc(-c3sccc3C)nc2Cl)c1
InChIInChI=1S/C16H12Cl2N2S/c1-9-4-3-5-11(8-9)12-14(17)19-16(20-15(12)18)13-10(2)6-7-21-13/h3-8H,1-2H3
InChIKeyHLUFUKMKILBRMU-UHFFFAOYSA-N
XLogP5.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine (CID 79422292) is 4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine is Cc1cccc(-c2c(Cl)nc(-c3sccc3C)nc2Cl)c1.
What is the InChIKey of 4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine?
The InChIKey is HLUFUKMKILBRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2S/c1-9-4-3-5-11(8-9)12-14(17)19-16(20-15(12)18)13-10(2)6-7-21-13/h3-8H,1-2H3.
What are the key properties of 4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine?
4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine has a molecular weight of 335.26 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-(3-methylphenyl)-2-(3-methylthiophen-2-yl)pyrimidine is sourced from PubChem (CID 79422292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).