2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine

C13H21ClN4O2S — CID 80947034

IUPAC2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C13H21ClN4O2S/c1-13(2,3)12-15-10(14)9-11(16-12)17-5-7-18(8-6-17)21(4,19)20/h9H,5-8H2,1-4H3
InChIKeyRATHSNVAFYQAFT-UHFFFAOYSA-N
MW332.86 g/mol
LogP1.51
Rot. Bonds2

About 2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine

2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 80947034) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID80947034
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC Name2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C13H21ClN4O2S/c1-13(2,3)12-15-10(14)9-11(16-12)17-5-7-18(8-6-17)21(4,19)20/h9H,5-8H2,1-4H3
InChIKeyRATHSNVAFYQAFT-UHFFFAOYSA-N
XLogP1.51
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine (CID 80947034) is 2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine is CC(C)(C)c1nc(Cl)cc(N2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is RATHSNVAFYQAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2S/c1-13(2,3)12-15-10(14)9-11(16-12)17-5-7-18(8-6-17)21(4,19)20/h9H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 332.86 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 80947034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).