4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine

C16H11Cl2N3S — CID 11382452

IUPAC4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine
SMILESCc1cccc(-c2nccc(Sc3ccc(Cl)c(Cl)c3)n2)n1
InChIInChI=1S/C16H11Cl2N3S/c1-10-3-2-4-14(20-10)16-19-8-7-15(21-16)22-11-5-6-12(17)13(18)9-11/h2-9H,1H3
InChIKeyROXGFQYZOZRHGK-UHFFFAOYSA-N
MW348.26 g/mol
LogP5.31
Rot. Bonds3

About 4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine

4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine (PubChem CID 11382452) has the molecular formula C16H11Cl2N3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine
PubChem CID11382452
Molecular FormulaC16H11Cl2N3S
Molecular Weight348.26 g/mol
Exact Mass347.01
IUPAC Name4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine
SMILESCc1cccc(-c2nccc(Sc3ccc(Cl)c(Cl)c3)n2)n1
InChIInChI=1S/C16H11Cl2N3S/c1-10-3-2-4-14(20-10)16-19-8-7-15(21-16)22-11-5-6-12(17)13(18)9-11/h2-9H,1H3
InChIKeyROXGFQYZOZRHGK-UHFFFAOYSA-N
XLogP5.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.26
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine?
The IUPAC name of 4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine (CID 11382452) is 4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine?
The canonical SMILES for 4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine is Cc1cccc(-c2nccc(Sc3ccc(Cl)c(Cl)c3)n2)n1.
What is the InChIKey of 4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine?
The InChIKey is ROXGFQYZOZRHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3S/c1-10-3-2-4-14(20-10)16-19-8-7-15(21-16)22-11-5-6-12(17)13(18)9-11/h2-9H,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine?
4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine has a molecular weight of 348.26 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)sulfanyl-2-(6-methyl-2-pyridinyl)pyrimidine is sourced from PubChem (CID 11382452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).