4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine

C13H12Cl2N2O2S — CID 116633013

IUPAC4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine
SMILESCC(c1nc(Cl)c(-c2ccccc2)c(Cl)n1)S(C)(=O)=O
InChIInChI=1S/C13H12Cl2N2O2S/c1-8(20(2,18)19)13-16-11(14)10(12(15)17-13)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyOTLILJCWMUXFBC-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.56
Rot. Bonds3

About 4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine

4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine (PubChem CID 116633013) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is 4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine
PubChem CID116633013
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC Name4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine
SMILESCC(c1nc(Cl)c(-c2ccccc2)c(Cl)n1)S(C)(=O)=O
InChIInChI=1S/C13H12Cl2N2O2S/c1-8(20(2,18)19)13-16-11(14)10(12(15)17-13)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyOTLILJCWMUXFBC-UHFFFAOYSA-N
XLogP3.56
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine?
The IUPAC name of 4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine (CID 116633013) is 4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine.
What is the SMILES notation for 4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine?
The canonical SMILES for 4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine is CC(c1nc(Cl)c(-c2ccccc2)c(Cl)n1)S(C)(=O)=O.
What is the InChIKey of 4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine?
The InChIKey is OTLILJCWMUXFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c1-8(20(2,18)19)13-16-11(14)10(12(15)17-13)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of 4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine?
4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine has a molecular weight of 331.22 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(1-methylsulfonylethyl)-5-phenylpyrimidine is sourced from PubChem (CID 116633013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).