6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine

C11H11ClN4O2S — CID 55144269

IUPAC6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2N)cc1
InChIInChI=1S/C11H11ClN4O2S/c1-19(17,18)8-4-2-7(3-5-8)16-11-9(13)10(12)14-6-15-11/h2-6H,13H2,1H3,(H,14,15,16)
InChIKeySSZODNYPSFXEOX-UHFFFAOYSA-N
MW298.76 g/mol
LogP1.86
Rot. Bonds3

About 6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine

6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine (PubChem CID 55144269) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.76 g/mol. Its IUPAC name is 6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine
PubChem CID55144269
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.76 g/mol
Exact Mass298.03
IUPAC Name6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2N)cc1
InChIInChI=1S/C11H11ClN4O2S/c1-19(17,18)8-4-2-7(3-5-8)16-11-9(13)10(12)14-6-15-11/h2-6H,13H2,1H3,(H,14,15,16)
InChIKeySSZODNYPSFXEOX-UHFFFAOYSA-N
XLogP1.86
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine (CID 55144269) is 6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine is CS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2N)cc1.
What is the InChIKey of 6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine?
The InChIKey is SSZODNYPSFXEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-19(17,18)8-4-2-7(3-5-8)16-11-9(13)10(12)14-6-15-11/h2-6H,13H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine?
6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine has a molecular weight of 298.76 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 55144269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).