2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine

C23H26N2O4S2 — CID 25132941

IUPAC2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine
SMILESCC(C)CCc1cc(S(=O)(=O)Cc2ccccc2)nc(S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C23H26N2O4S2/c1-18(2)13-14-21-15-22(30(26,27)16-19-9-5-3-6-10-19)25-23(24-21)31(28,29)17-20-11-7-4-8-12-20/h3-12,15,18H,13-14,16-17H2,1-2H3
InChIKeyWIWQVVDDDMRCQI-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.01
Rot. Bonds9

About 2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine

2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine (PubChem CID 25132941) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine.

Molecular Properties

Compound Name2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine
PubChem CID25132941
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Name2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine
SMILESCC(C)CCc1cc(S(=O)(=O)Cc2ccccc2)nc(S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C23H26N2O4S2/c1-18(2)13-14-21-15-22(30(26,27)16-19-9-5-3-6-10-19)25-23(24-21)31(28,29)17-20-11-7-4-8-12-20/h3-12,15,18H,13-14,16-17H2,1-2H3
InChIKeyWIWQVVDDDMRCQI-UHFFFAOYSA-N
XLogP4.01
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine?
The IUPAC name of 2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine (CID 25132941) is 2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine.
What is the SMILES notation for 2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine?
The canonical SMILES for 2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine is CC(C)CCc1cc(S(=O)(=O)Cc2ccccc2)nc(S(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine?
The InChIKey is WIWQVVDDDMRCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-18(2)13-14-21-15-22(30(26,27)16-19-9-5-3-6-10-19)25-23(24-21)31(28,29)17-20-11-7-4-8-12-20/h3-12,15,18H,13-14,16-17H2,1-2H3.
What are the key properties of 2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine?
2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine has a molecular weight of 458.61 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(benzylsulfonyl)-6-(3-methylbutyl)pyrimidine is sourced from PubChem (CID 25132941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).