2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine

C12H11Cl2N3S — CID 106994811

IUPAC2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCc2ccc(Cl)nc2Cl)n1
InChIInChI=1S/C12H11Cl2N3S/c1-7-5-8(2)16-12(15-7)18-6-9-3-4-10(13)17-11(9)14/h3-5H,6H2,1-2H3
InChIKeyOYNYYUVNFVJULL-UHFFFAOYSA-N
MW300.21 g/mol
LogP4.09
Rot. Bonds3

About 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine

2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 106994811) has the molecular formula C12H11Cl2N3S and a molecular weight of 300.21 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID106994811
Molecular FormulaC12H11Cl2N3S
Molecular Weight300.21 g/mol
Exact Mass299.01
IUPAC Name2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCc2ccc(Cl)nc2Cl)n1
InChIInChI=1S/C12H11Cl2N3S/c1-7-5-8(2)16-12(15-7)18-6-9-3-4-10(13)17-11(9)14/h3-5H,6H2,1-2H3
InChIKeyOYNYYUVNFVJULL-UHFFFAOYSA-N
XLogP4.09
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(4-Chloro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 685828
2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 798404
2-[2-(4-Chloro-phenylmethanesulfinyl)-ethylsulfanyl]-4,6-dimethyl-pyrimidine
CID 654944
4-Chloro-2-cyclohexylsulfanyl-5-methyl-6-(m-tolylmethyl)pyrimidine
CID 465885
4-Benzyl-6-chloro-2-(o-tolylmethylsulfanyl)pyrimidine
CID 46889091
4-Benzyl-6-chloro-2-(m-tolylmethylsulfanyl)pyrimidine
CID 46889120
2-[(2-Chlorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 739857
2-[(6-Chloro-3-pyridinyl)methylsulfanyl]pyrimidine
CID 28412669
2-[(2-Chloro-3-pyridinyl)methylsulfanyl]pyrimidine
CID 44367486
4-Benzyl-2-[(4-tert-butylbenzyl)sulfanyl]-6-chloropyrimidine
CID 46889011
4-Benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine
CID 46889040
4-Benzyl-2-benzylsulfanyl-6-chloro-pyrimidine
CID 46889061

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine (CID 106994811) is 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCc2ccc(Cl)nc2Cl)n1.
What is the InChIKey of 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is OYNYYUVNFVJULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3S/c1-7-5-8(2)16-12(15-7)18-6-9-3-4-10(13)17-11(9)14/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine?
2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 300.21 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 106994811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).