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

C12H12ClN3S — CID 60716308

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCc2ccc(Cl)nc2)n1
InChIInChI=1S/C12H12ClN3S/c1-8-5-9(2)16-12(15-8)17-7-10-3-4-11(13)14-6-10/h3-6H,7H2,1-2H3
InChIKeyPWSOULKZGOIQIN-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.43
Rot. Bonds3

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

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 60716308) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID60716308
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCc2ccc(Cl)nc2)n1
InChIInChI=1S/C12H12ClN3S/c1-8-5-9(2)16-12(15-8)17-7-10-3-4-11(13)14-6-10/h3-6H,7H2,1-2H3
InChIKeyPWSOULKZGOIQIN-UHFFFAOYSA-N
XLogP3.43
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.43
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-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 106994811
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 55211161
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]-trimethylsilane
CID 103438769
4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 20537892
N-[(6-chloro-3-pyridinyl)methyl]-N,4,6-trimethylpyrimidin-2-amine
CID 50948120
2-chloro-5-[(3-chlorophenyl)sulfanylmethyl]pyridine
CID 60620513
4,6-dimethyl-2-[(4-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine
CID 4620761
[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 102669136
2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine
CID 5002015
2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 47140825
2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371628

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine (CID 60716308) is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCc2ccc(Cl)nc2)n1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is PWSOULKZGOIQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-8-5-9(2)16-12(15-8)17-7-10-3-4-11(13)14-6-10/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine?
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 265.77 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 60716308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).