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

C18H25BrN4S — CID 10501643

IUPAC2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(CC)c1cc(C)nc(N(CC)c2ccc(SC)cc2Br)n1
InChIInChI=1S/C18H25BrN4S/c1-6-22(7-2)17-11-13(4)20-18(21-17)23(8-3)16-10-9-14(24-5)12-15(16)19/h9-12H,6-8H2,1-5H3
InChIKeyKPCMAPPMZAAWSE-UHFFFAOYSA-N
MW409.40 g/mol
LogP5.27
Rot. Bonds7

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

2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine (PubChem CID 10501643) has the molecular formula C18H25BrN4S and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine
PubChem CID10501643
Molecular FormulaC18H25BrN4S
Molecular Weight409.40 g/mol
Exact Mass408.10
IUPAC Name2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(CC)c1cc(C)nc(N(CC)c2ccc(SC)cc2Br)n1
InChIInChI=1S/C18H25BrN4S/c1-6-22(7-2)17-11-13(4)20-18(21-17)23(8-3)16-10-9-14(24-5)12-15(16)19/h9-12H,6-8H2,1-5H3
InChIKeyKPCMAPPMZAAWSE-UHFFFAOYSA-N
XLogP5.27
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine (CID 10501643) is 2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine is CCN(CC)c1cc(C)nc(N(CC)c2ccc(SC)cc2Br)n1.
What is the InChIKey of 2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is KPCMAPPMZAAWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4S/c1-6-22(7-2)17-11-13(4)20-18(21-17)23(8-3)16-10-9-14(24-5)12-15(16)19/h9-12H,6-8H2,1-5H3.
What are the key properties of 2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine?
2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 409.40 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-4-methylsulfanylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 10501643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).