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

C11H9Cl2N3S — CID 123240573

IUPAC2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine
SMILESCc1ccnc(SCc2ccnc(Cl)c2Cl)n1
InChIInChI=1S/C11H9Cl2N3S/c1-7-2-4-15-11(16-7)17-6-8-3-5-14-10(13)9(8)12/h2-5H,6H2,1H3
InChIKeyQKCFLPIOWIYJAG-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.78
Rot. Bonds3

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

2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine (PubChem CID 123240573) has the molecular formula C11H9Cl2N3S and a molecular weight of 286.19 g/mol. Its IUPAC name is 2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine
PubChem CID123240573
Molecular FormulaC11H9Cl2N3S
Molecular Weight286.19 g/mol
Exact Mass284.99
IUPAC Name2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine
SMILESCc1ccnc(SCc2ccnc(Cl)c2Cl)n1
InChIInChI=1S/C11H9Cl2N3S/c1-7-2-4-15-11(16-7)17-6-8-3-5-14-10(13)9(8)12/h2-5H,6H2,1H3
InChIKeyQKCFLPIOWIYJAG-UHFFFAOYSA-N
XLogP3.78
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.78
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

4-methyl-2-[[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
CID 1046861
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 62268189
2-[(2-fluorophenyl)methylsulfanyl]-4-methylpyrimidine
CID 5048437
5-chloro-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridin-2-amine
CID 55127747
2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607282
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
[3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]methanamine
CID 55128212
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 60722997
4-methyl-2-[5-(4-methylpyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine
CID 166190130
[3-fluoro-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 62268739
2-(6-chlorohexylsulfanyl)-4-methylpyrimidine
CID 62268363
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 81117556

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine?
The IUPAC name of 2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine (CID 123240573) is 2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine.
What is the SMILES notation for 2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine?
The canonical SMILES for 2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine is Cc1ccnc(SCc2ccnc(Cl)c2Cl)n1.
What is the InChIKey of 2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine?
The InChIKey is QKCFLPIOWIYJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3S/c1-7-2-4-15-11(16-7)17-6-8-3-5-14-10(13)9(8)12/h2-5H,6H2,1H3.
What are the key properties of 2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine?
2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine has a molecular weight of 286.19 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine is sourced from PubChem (CID 123240573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).