4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine

C10H15ClN4O2S2 — CID 80546991

IUPAC4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
SMILESCSc1nc(Cl)cc(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C10H15ClN4O2S2/c1-18-10-12-8(11)7-9(13-10)14-3-5-15(6-4-14)19(2,16)17/h7H,3-6H2,1-2H3
InChIKeyBBVSAMDDGIBVML-UHFFFAOYSA-N
MW322.84 g/mol
LogP0.93
Rot. Bonds3

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

4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 80546991) has the molecular formula C10H15ClN4O2S2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID80546991
Molecular FormulaC10H15ClN4O2S2
Molecular Weight322.84 g/mol
Exact Mass322.03
IUPAC Name4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
SMILESCSc1nc(Cl)cc(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C10H15ClN4O2S2/c1-18-10-12-8(11)7-9(13-10)14-3-5-15(6-4-14)19(2,16)17/h7H,3-6H2,1-2H3
InChIKeyBBVSAMDDGIBVML-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine (CID 80546991) is 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine is CSc1nc(Cl)cc(N2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is BBVSAMDDGIBVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4O2S2/c1-18-10-12-8(11)7-9(13-10)14-3-5-15(6-4-14)19(2,16)17/h7H,3-6H2,1-2H3.
What are the key properties of 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 322.84 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 80546991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).