4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine

C30H38N4S2 — CID 11071391

IUPAC4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine
SMILESc1nc(-c2ccc(SCCN3CCCCC3)cc2)cc(-c2ccc(SCCN3CCCCC3)cc2)n1
InChIInChI=1S/C30H38N4S2/c1-3-15-33(16-4-1)19-21-35-27-11-7-25(8-12-27)29-23-30(32-24-31-29)26-9-13-28(14-10-26)36-22-20-34-17-5-2-6-18-34/h7-14,23-24H,1-6,15-22H2
InChIKeyMXFGQCVNKSHDLS-UHFFFAOYSA-N
MW518.80 g/mol
LogP6.97
Rot. Bonds10

About 4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine

4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine (PubChem CID 11071391) has the molecular formula C30H38N4S2 and a molecular weight of 518.80 g/mol. Its IUPAC name is 4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine
PubChem CID11071391
Molecular FormulaC30H38N4S2
Molecular Weight518.80 g/mol
Exact Mass518.25
IUPAC Name4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine
SMILESc1nc(-c2ccc(SCCN3CCCCC3)cc2)cc(-c2ccc(SCCN3CCCCC3)cc2)n1
InChIInChI=1S/C30H38N4S2/c1-3-15-33(16-4-1)19-21-35-27-11-7-25(8-12-27)29-23-30(32-24-31-29)26-9-13-28(14-10-26)36-22-20-34-17-5-2-6-18-34/h7-14,23-24H,1-6,15-22H2
InChIKeyMXFGQCVNKSHDLS-UHFFFAOYSA-N
XLogP6.97
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.80
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine?
The IUPAC name of 4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine (CID 11071391) is 4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine.
What is the SMILES notation for 4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine?
The canonical SMILES for 4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine is c1nc(-c2ccc(SCCN3CCCCC3)cc2)cc(-c2ccc(SCCN3CCCCC3)cc2)n1.
What is the InChIKey of 4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine?
The InChIKey is MXFGQCVNKSHDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4S2/c1-3-15-33(16-4-1)19-21-35-27-11-7-25(8-12-27)29-23-30(32-24-31-29)26-9-13-28(14-10-26)36-22-20-34-17-5-2-6-18-34/h7-14,23-24H,1-6,15-22H2.
What are the key properties of 4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine?
4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine has a molecular weight of 518.80 g/mol, XLogP of 6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine is sourced from PubChem (CID 11071391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).