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

C17H21ClN4OS — CID 1484527

IUPAC4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine
SMILESCCOc1ccccc1N1CCN(c2cc(Cl)nc(SC)n2)CC1
InChIInChI=1S/C17H21ClN4OS/c1-3-23-14-7-5-4-6-13(14)21-8-10-22(11-9-21)16-12-15(18)19-17(20-16)24-2/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBGZUQYIDDHSPJD-UHFFFAOYSA-N
MW364.90 g/mol
LogP3.58
Rot. Bonds5

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

4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine (PubChem CID 1484527) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is 4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine
PubChem CID1484527
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine
SMILESCCOc1ccccc1N1CCN(c2cc(Cl)nc(SC)n2)CC1
InChIInChI=1S/C17H21ClN4OS/c1-3-23-14-7-5-4-6-13(14)21-8-10-22(11-9-21)16-12-15(18)19-17(20-16)24-2/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBGZUQYIDDHSPJD-UHFFFAOYSA-N
XLogP3.58
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine (CID 1484527) is 4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine is CCOc1ccccc1N1CCN(c2cc(Cl)nc(SC)n2)CC1.
What is the InChIKey of 4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
The InChIKey is BGZUQYIDDHSPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-3-23-14-7-5-4-6-13(14)21-8-10-22(11-9-21)16-12-15(18)19-17(20-16)24-2/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine has a molecular weight of 364.90 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 1484527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).