4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine

C16H12Cl2N2S — CID 79430093

IUPAC4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine
SMILESCc1ccc(-c2c(Cl)nc(Cc3cccs3)nc2Cl)cc1
InChIInChI=1S/C16H12Cl2N2S/c1-10-4-6-11(7-5-10)14-15(17)19-13(20-16(14)18)9-12-3-2-8-21-12/h2-8H,9H2,1H3
InChIKeyGLZPTRYFKNXMQP-UHFFFAOYSA-N
MW335.26 g/mol
LogP5.41
Rot. Bonds3

About 4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine

4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine (PubChem CID 79430093) has the molecular formula C16H12Cl2N2S and a molecular weight of 335.26 g/mol. Its IUPAC name is 4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine
PubChem CID79430093
Molecular FormulaC16H12Cl2N2S
Molecular Weight335.26 g/mol
Exact Mass334.01
IUPAC Name4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine
SMILESCc1ccc(-c2c(Cl)nc(Cc3cccs3)nc2Cl)cc1
InChIInChI=1S/C16H12Cl2N2S/c1-10-4-6-11(7-5-10)14-15(17)19-13(20-16(14)18)9-12-3-2-8-21-12/h2-8H,9H2,1H3
InChIKeyGLZPTRYFKNXMQP-UHFFFAOYSA-N
XLogP5.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 55.41
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-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine (CID 79430093) is 4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine is Cc1ccc(-c2c(Cl)nc(Cc3cccs3)nc2Cl)cc1.
What is the InChIKey of 4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine?
The InChIKey is GLZPTRYFKNXMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2S/c1-10-4-6-11(7-5-10)14-15(17)19-13(20-16(14)18)9-12-3-2-8-21-12/h2-8H,9H2,1H3.
What are the key properties of 4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine?
4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine has a molecular weight of 335.26 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)pyrimidine is sourced from PubChem (CID 79430093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).