3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline

C16H15N5O4S2 — CID 167248712

IUPAC3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline
SMILESCS(=O)(=O)c1cc(-c2cc(N)cc(-c3cc(S(C)(=O)=O)ncn3)c2)ncn1
InChIInChI=1S/C16H15N5O4S2/c1-26(22,23)15-6-13(18-8-20-15)10-3-11(5-12(17)4-10)14-7-16(21-9-19-14)27(2,24)25/h3-9H,17H2,1-2H3
InChIKeyHLOZTLMSIWRTLG-UHFFFAOYSA-N
MW405.46 g/mol
LogP0.99
Rot. Bonds4

About 3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline

3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline (PubChem CID 167248712) has the molecular formula C16H15N5O4S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline.

Molecular Properties

Compound Name3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline
PubChem CID167248712
Molecular FormulaC16H15N5O4S2
Molecular Weight405.46 g/mol
Exact Mass405.06
IUPAC Name3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline
SMILESCS(=O)(=O)c1cc(-c2cc(N)cc(-c3cc(S(C)(=O)=O)ncn3)c2)ncn1
InChIInChI=1S/C16H15N5O4S2/c1-26(22,23)15-6-13(18-8-20-15)10-3-11(5-12(17)4-10)14-7-16(21-9-19-14)27(2,24)25/h3-9H,17H2,1-2H3
InChIKeyHLOZTLMSIWRTLG-UHFFFAOYSA-N
XLogP0.99
TPSA145.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline?
The IUPAC name of 3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline (CID 167248712) is 3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline.
What is the SMILES notation for 3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline?
The canonical SMILES for 3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline is CS(=O)(=O)c1cc(-c2cc(N)cc(-c3cc(S(C)(=O)=O)ncn3)c2)ncn1.
What is the InChIKey of 3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline?
The InChIKey is HLOZTLMSIWRTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S2/c1-26(22,23)15-6-13(18-8-20-15)10-3-11(5-12(17)4-10)14-7-16(21-9-19-14)27(2,24)25/h3-9H,17H2,1-2H3.
What are the key properties of 3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline?
3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline has a molecular weight of 405.46 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(6-methylsulfonylpyrimidin-4-yl)aniline is sourced from PubChem (CID 167248712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).