5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine

C17H16BrN5OS — CID 59674035

IUPAC5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C17H16BrN5OS/c1-25(19,24)14-9-7-13(8-10-14)22-17-20-11-15(18)16(23-17)21-12-5-3-2-4-6-12/h2-11,19H,1H3,(H2,20,21,22,23)
InChIKeyUOXXHPOQLJPWNQ-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.76
Rot. Bonds5

About 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine

5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 59674035) has the molecular formula C17H16BrN5OS and a molecular weight of 418.32 g/mol. Its IUPAC name is 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
PubChem CID59674035
Molecular FormulaC17H16BrN5OS
Molecular Weight418.32 g/mol
Exact Mass417.03
IUPAC Name5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C17H16BrN5OS/c1-25(19,24)14-9-7-13(8-10-14)22-17-20-11-15(18)16(23-17)21-12-5-3-2-4-6-12/h2-11,19H,1H3,(H2,20,21,22,23)
InChIKeyUOXXHPOQLJPWNQ-UHFFFAOYSA-N
XLogP4.76
TPSA90.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine (CID 59674035) is 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine is [H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is UOXXHPOQLJPWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5OS/c1-25(19,24)14-9-7-13(8-10-14)22-17-20-11-15(18)16(23-17)21-12-5-3-2-4-6-12/h2-11,19H,1H3,(H2,20,21,22,23).
What are the key properties of 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 418.32 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 59674035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).