4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine

C20H18Cl2N2OS — CID 42845997

IUPAC4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2ccc(Cl)cc2)nc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C20H18Cl2N2OS/c1-13(2)18-11-19(25-17-8-6-15(21)7-9-17)24-20(23-18)26-12-14-4-3-5-16(22)10-14/h3-11,13H,12H2,1-2H3
InChIKeyHVGJTTZFLIFVSY-UHFFFAOYSA-N
MW405.35 g/mol
LogP6.99
Rot. Bonds6

About 4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine

4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine (PubChem CID 42845997) has the molecular formula C20H18Cl2N2OS and a molecular weight of 405.35 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
PubChem CID42845997
Molecular FormulaC20H18Cl2N2OS
Molecular Weight405.35 g/mol
Exact Mass404.05
IUPAC Name4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2ccc(Cl)cc2)nc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C20H18Cl2N2OS/c1-13(2)18-11-19(25-17-8-6-15(21)7-9-17)24-20(23-18)26-12-14-4-3-5-16(22)10-14/h3-11,13H,12H2,1-2H3
InChIKeyHVGJTTZFLIFVSY-UHFFFAOYSA-N
XLogP6.99
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.35
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033291
4-(4-chlorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033183
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
CID 46033500
2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033210
2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033819
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine
CID 46033499
4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033346
3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 46033362
2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine
CID 46033216
2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033326
2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033817
2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033305

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
The IUPAC name of 4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine (CID 42845997) is 4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine is CC(C)c1cc(Oc2ccc(Cl)cc2)nc(SCc2cccc(Cl)c2)n1.
What is the InChIKey of 4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
The InChIKey is HVGJTTZFLIFVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2OS/c1-13(2)18-11-19(25-17-8-6-15(21)7-9-17)24-20(23-18)26-12-14-4-3-5-16(22)10-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine has a molecular weight of 405.35 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine is sourced from PubChem (CID 42845997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).