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

C14H18BrN5OS — CID 59674001

IUPAC5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(NC(C)C)n2)cc1
InChIInChI=1S/C14H18BrN5OS/c1-9(2)18-13-12(15)8-17-14(20-13)19-10-4-6-11(7-5-10)22(3,16)21/h4-9,16H,1-3H3,(H2,17,18,19,20)
InChIKeyCJGRDNJVZKGEBB-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.84
Rot. Bonds5

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

5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 59674001) has the molecular formula C14H18BrN5OS and a molecular weight of 384.30 g/mol. Its IUPAC name is 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID59674001
Molecular FormulaC14H18BrN5OS
Molecular Weight384.30 g/mol
Exact Mass383.04
IUPAC Name5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(NC(C)C)n2)cc1
InChIInChI=1S/C14H18BrN5OS/c1-9(2)18-13-12(15)8-17-14(20-13)19-10-4-6-11(7-5-10)22(3,16)21/h4-9,16H,1-3H3,(H2,17,18,19,20)
InChIKeyCJGRDNJVZKGEBB-UHFFFAOYSA-N
XLogP3.84
TPSA90.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.84
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-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine (CID 59674001) is 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine is [H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(NC(C)C)n2)cc1.
What is the InChIKey of 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is CJGRDNJVZKGEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5OS/c1-9(2)18-13-12(15)8-17-14(20-13)19-10-4-6-11(7-5-10)22(3,16)21/h4-9,16H,1-3H3,(H2,17,18,19,20).
What are the key properties of 5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
5-bromo-2-N-[4-(methylsulfonimidoyl)phenyl]-4-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 384.30 g/mol, XLogP of 3.84, 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-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 59674001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).