2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine

C20H28N4OS — CID 67057398

IUPAC2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine
SMILESCSc1ccc(COc2cnc(N3CCN(C(C)(C)C)CC3)nc2)cc1
InChIInChI=1S/C20H28N4OS/c1-20(2,3)24-11-9-23(10-12-24)19-21-13-17(14-22-19)25-15-16-5-7-18(26-4)8-6-16/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyZFPOPJVIRNJTQP-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.70
Rot. Bonds5

About 2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine

2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine (PubChem CID 67057398) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine.

Molecular Properties

Compound Name2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine
PubChem CID67057398
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine
SMILESCSc1ccc(COc2cnc(N3CCN(C(C)(C)C)CC3)nc2)cc1
InChIInChI=1S/C20H28N4OS/c1-20(2,3)24-11-9-23(10-12-24)19-21-13-17(14-22-19)25-15-16-5-7-18(26-4)8-6-16/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyZFPOPJVIRNJTQP-UHFFFAOYSA-N
XLogP3.70
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine?
The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine (CID 67057398) is 2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine.
What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine?
The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine is CSc1ccc(COc2cnc(N3CCN(C(C)(C)C)CC3)nc2)cc1.
What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine?
The InChIKey is ZFPOPJVIRNJTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-20(2,3)24-11-9-23(10-12-24)19-21-13-17(14-22-19)25-15-16-5-7-18(26-4)8-6-16/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine?
2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine has a molecular weight of 372.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperazin-1-yl)-5-[(4-methylsulfanylphenyl)methoxy]pyrimidine is sourced from PubChem (CID 67057398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).