2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine

C18H25BrN4O2S — CID 11797409

IUPAC2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(CC)c1cc(C)nc(N(CC)c2ccc(S(C)(=O)=O)cc2Br)n1
InChIInChI=1S/C18H25BrN4O2S/c1-6-22(7-2)17-11-13(4)20-18(21-17)23(8-3)16-10-9-14(12-15(16)19)26(5,24)25/h9-12H,6-8H2,1-5H3
InChIKeyMEFQGRNJRJHFMP-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.96
Rot. Bonds7

About 2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine

2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine (PubChem CID 11797409) has the molecular formula C18H25BrN4O2S and a molecular weight of 441.40 g/mol. Its IUPAC name is 2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine
PubChem CID11797409
Molecular FormulaC18H25BrN4O2S
Molecular Weight441.40 g/mol
Exact Mass440.09
IUPAC Name2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(CC)c1cc(C)nc(N(CC)c2ccc(S(C)(=O)=O)cc2Br)n1
InChIInChI=1S/C18H25BrN4O2S/c1-6-22(7-2)17-11-13(4)20-18(21-17)23(8-3)16-10-9-14(12-15(16)19)26(5,24)25/h9-12H,6-8H2,1-5H3
InChIKeyMEFQGRNJRJHFMP-UHFFFAOYSA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine (CID 11797409) is 2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine is CCN(CC)c1cc(C)nc(N(CC)c2ccc(S(C)(=O)=O)cc2Br)n1.
What is the InChIKey of 2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is MEFQGRNJRJHFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O2S/c1-6-22(7-2)17-11-13(4)20-18(21-17)23(8-3)16-10-9-14(12-15(16)19)26(5,24)25/h9-12H,6-8H2,1-5H3.
What are the key properties of 2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine?
2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 441.40 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-4-methylsulfonylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 11797409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).