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

C16H18Cl2N2S — CID 79422283

IUPAC4,6-dichloro-5-(3-methylphenyl)-2-(2-methylpropylsulfanylmethyl)pyrimidine
SMILESCc1cccc(-c2c(Cl)nc(CSCC(C)C)nc2Cl)c1
InChIInChI=1S/C16H18Cl2N2S/c1-10(2)8-21-9-13-19-15(17)14(16(18)20-13)12-6-4-5-11(3)7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyICVIRNLJWZGYDZ-UHFFFAOYSA-N
MW341.31 g/mol
LogP5.65
Rot. Bonds5

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

4,6-dichloro-5-(3-methylphenyl)-2-(2-methylpropylsulfanylmethyl)pyrimidine (PubChem CID 79422283) has the molecular formula C16H18Cl2N2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 4,6-dichloro-5-(3-methylphenyl)-2-(2-methylpropylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-(3-methylphenyl)-2-(2-methylpropylsulfanylmethyl)pyrimidine
PubChem CID79422283
Molecular FormulaC16H18Cl2N2S
Molecular Weight341.31 g/mol
Exact Mass340.06
IUPAC Name4,6-dichloro-5-(3-methylphenyl)-2-(2-methylpropylsulfanylmethyl)pyrimidine
SMILESCc1cccc(-c2c(Cl)nc(CSCC(C)C)nc2Cl)c1
InChIInChI=1S/C16H18Cl2N2S/c1-10(2)8-21-9-13-19-15(17)14(16(18)20-13)12-6-4-5-11(3)7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyICVIRNLJWZGYDZ-UHFFFAOYSA-N
XLogP5.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.31
LogP ≤ 55.65
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-(2-methylpropylsulfanylmethyl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-(3-methylphenyl)-2-(2-methylpropylsulfanylmethyl)pyrimidine (CID 79422283) is 4,6-dichloro-5-(3-methylphenyl)-2-(2-methylpropylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-(3-methylphenyl)-2-(2-methylpropylsulfanylmethyl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-(3-methylphenyl)-2-(2-methylpropylsulfanylmethyl)pyrimidine is Cc1cccc(-c2c(Cl)nc(CSCC(C)C)nc2Cl)c1.
What is the InChIKey of 4,6-dichloro-5-(3-methylphenyl)-2-(2-methylpropylsulfanylmethyl)pyrimidine?
The InChIKey is ICVIRNLJWZGYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2S/c1-10(2)8-21-9-13-19-15(17)14(16(18)20-13)12-6-4-5-11(3)7-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 4,6-dichloro-5-(3-methylphenyl)-2-(2-methylpropylsulfanylmethyl)pyrimidine?
4,6-dichloro-5-(3-methylphenyl)-2-(2-methylpropylsulfanylmethyl)pyrimidine has a molecular weight of 341.31 g/mol, XLogP of 5.65, 5 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-(2-methylpropylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 79422283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).