4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine

C13H13ClN2OS — CID 1476798

IUPAC4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine
SMILESCOCc1cc(Sc2ccc(Cl)cc2)nc(C)n1
InChIInChI=1S/C13H13ClN2OS/c1-9-15-11(8-17-2)7-13(16-9)18-12-5-3-10(14)4-6-12/h3-7H,8H2,1-2H3
InChIKeyVZTBGKAJPZKVMC-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.74
Rot. Bonds4

About 4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine

4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine (PubChem CID 1476798) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine
PubChem CID1476798
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine
SMILESCOCc1cc(Sc2ccc(Cl)cc2)nc(C)n1
InChIInChI=1S/C13H13ClN2OS/c1-9-15-11(8-17-2)7-13(16-9)18-12-5-3-10(14)4-6-12/h3-7H,8H2,1-2H3
InChIKeyVZTBGKAJPZKVMC-UHFFFAOYSA-N
XLogP3.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine (CID 1476798) is 4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine is COCc1cc(Sc2ccc(Cl)cc2)nc(C)n1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine?
The InChIKey is VZTBGKAJPZKVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-9-15-11(8-17-2)7-13(16-9)18-12-5-3-10(14)4-6-12/h3-7H,8H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine?
4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine has a molecular weight of 280.78 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-6-(methoxymethyl)-2-methylpyrimidine is sourced from PubChem (CID 1476798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).