2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine

C13H13ClN2S — CID 79072442

IUPAC2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine
SMILESCc1cccc(CSc2nc(Cl)ncc2C)c1
InChIInChI=1S/C13H13ClN2S/c1-9-4-3-5-11(6-9)8-17-12-10(2)7-15-13(14)16-12/h3-7H,8H2,1-2H3
InChIKeyBXRMFSXDTCECLL-UHFFFAOYSA-N
MW264.78 g/mol
LogP4.04
Rot. Bonds3

About 2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine

2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine (PubChem CID 79072442) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine
PubChem CID79072442
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine
SMILESCc1cccc(CSc2nc(Cl)ncc2C)c1
InChIInChI=1S/C13H13ClN2S/c1-9-4-3-5-11(6-9)8-17-12-10(2)7-15-13(14)16-12/h3-7H,8H2,1-2H3
InChIKeyBXRMFSXDTCECLL-UHFFFAOYSA-N
XLogP4.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine (CID 79072442) is 2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine is Cc1cccc(CSc2nc(Cl)ncc2C)c1.
What is the InChIKey of 2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine?
The InChIKey is BXRMFSXDTCECLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c1-9-4-3-5-11(6-9)8-17-12-10(2)7-15-13(14)16-12/h3-7H,8H2,1-2H3.
What are the key properties of 2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine?
2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine has a molecular weight of 264.78 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 79072442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).