4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine

C15H17ClN2O2S — CID 838951

IUPAC4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine
SMILESCCOc1ccc(Cc2c(Cl)nc(SC)nc2OC)cc1
InChIInChI=1S/C15H17ClN2O2S/c1-4-20-11-7-5-10(6-8-11)9-12-13(16)17-15(21-3)18-14(12)19-2/h5-8H,4,9H2,1-3H3
InChIKeyZHFKLOCCVMGQQM-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.85
Rot. Bonds6

About 4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine

4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine (PubChem CID 838951) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine
PubChem CID838951
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine
SMILESCCOc1ccc(Cc2c(Cl)nc(SC)nc2OC)cc1
InChIInChI=1S/C15H17ClN2O2S/c1-4-20-11-7-5-10(6-8-11)9-12-13(16)17-15(21-3)18-14(12)19-2/h5-8H,4,9H2,1-3H3
InChIKeyZHFKLOCCVMGQQM-UHFFFAOYSA-N
XLogP3.85
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine?
The IUPAC name of 4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine (CID 838951) is 4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine is CCOc1ccc(Cc2c(Cl)nc(SC)nc2OC)cc1.
What is the InChIKey of 4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine?
The InChIKey is ZHFKLOCCVMGQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-4-20-11-7-5-10(6-8-11)9-12-13(16)17-15(21-3)18-14(12)19-2/h5-8H,4,9H2,1-3H3.
What are the key properties of 4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine?
4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine has a molecular weight of 324.83 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(4-ethoxyphenyl)methyl]-6-methoxy-2-methylsulfanylpyrimidine is sourced from PubChem (CID 838951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).