4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine

C24H28N4OS2 — CID 3765514

IUPAC4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine
SMILESCCOc1ccccc1N1CCN(c2cc(Sc3ccc(C)cc3)nc(SC)n2)CC1
InChIInChI=1S/C24H28N4OS2/c1-4-29-21-8-6-5-7-20(21)27-13-15-28(16-14-27)22-17-23(26-24(25-22)30-3)31-19-11-9-18(2)10-12-19/h5-12,17H,4,13-16H2,1-3H3
InChIKeyKZVMZEDWZCQEII-UHFFFAOYSA-N
MW452.65 g/mol
LogP5.38
Rot. Bonds7

About 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine

4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine (PubChem CID 3765514) has the molecular formula C24H28N4OS2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine
PubChem CID3765514
Molecular FormulaC24H28N4OS2
Molecular Weight452.65 g/mol
Exact Mass452.17
IUPAC Name4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine
SMILESCCOc1ccccc1N1CCN(c2cc(Sc3ccc(C)cc3)nc(SC)n2)CC1
InChIInChI=1S/C24H28N4OS2/c1-4-29-21-8-6-5-7-20(21)27-13-15-28(16-14-27)22-17-23(26-24(25-22)30-3)31-19-11-9-18(2)10-12-19/h5-12,17H,4,13-16H2,1-3H3
InChIKeyKZVMZEDWZCQEII-UHFFFAOYSA-N
XLogP5.38
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine (CID 3765514) is 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine is CCOc1ccccc1N1CCN(c2cc(Sc3ccc(C)cc3)nc(SC)n2)CC1.
What is the InChIKey of 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine?
The InChIKey is KZVMZEDWZCQEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS2/c1-4-29-21-8-6-5-7-20(21)27-13-15-28(16-14-27)22-17-23(26-24(25-22)30-3)31-19-11-9-18(2)10-12-19/h5-12,17H,4,13-16H2,1-3H3.
What are the key properties of 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine?
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine has a molecular weight of 452.65 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine is sourced from PubChem (CID 3765514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).