4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine

C15H15ClN2O2S — CID 71137376

IUPAC4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine
SMILESCSc1nc(C)c(C2OC(C)O2)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H15ClN2O2S/c1-8-12(14-19-9(2)20-14)13(18-15(17-8)21-3)10-5-4-6-11(16)7-10/h4-7,9,14H,1-3H3
InChIKeyIDJRCQXGOCSWHX-UHFFFAOYSA-N
MW322.82 g/mol
LogP4.22
Rot. Bonds3

About 4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine

4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine (PubChem CID 71137376) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine
PubChem CID71137376
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine
SMILESCSc1nc(C)c(C2OC(C)O2)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H15ClN2O2S/c1-8-12(14-19-9(2)20-14)13(18-15(17-8)21-3)10-5-4-6-11(16)7-10/h4-7,9,14H,1-3H3
InChIKeyIDJRCQXGOCSWHX-UHFFFAOYSA-N
XLogP4.22
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine?
The IUPAC name of 4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine (CID 71137376) is 4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine is CSc1nc(C)c(C2OC(C)O2)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine?
The InChIKey is IDJRCQXGOCSWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-8-12(14-19-9(2)20-14)13(18-15(17-8)21-3)10-5-4-6-11(16)7-10/h4-7,9,14H,1-3H3.
What are the key properties of 4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine?
4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine has a molecular weight of 322.82 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-methyl-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine is sourced from PubChem (CID 71137376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).