6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine

C19H27BrN4S — CID 90670804

IUPAC6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine
SMILESCCN(CC)c1nc(C)nc(Nc2ccc(C(C)C)cc2Br)c1SC
InChIInChI=1S/C19H27BrN4S/c1-7-24(8-2)19-17(25-6)18(21-13(5)22-19)23-16-10-9-14(12(3)4)11-15(16)20/h9-12H,7-8H2,1-6H3,(H,21,22,23)
InChIKeyJVJMGZVAZBEAFI-UHFFFAOYSA-N
MW423.42 g/mol
LogP5.98
Rot. Bonds7

About 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine

6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 90670804) has the molecular formula C19H27BrN4S and a molecular weight of 423.42 g/mol. Its IUPAC name is 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine
PubChem CID90670804
Molecular FormulaC19H27BrN4S
Molecular Weight423.42 g/mol
Exact Mass422.11
IUPAC Name6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine
SMILESCCN(CC)c1nc(C)nc(Nc2ccc(C(C)C)cc2Br)c1SC
InChIInChI=1S/C19H27BrN4S/c1-7-24(8-2)19-17(25-6)18(21-13(5)22-19)23-16-10-9-14(12(3)4)11-15(16)20/h9-12H,7-8H2,1-6H3,(H,21,22,23)
InChIKeyJVJMGZVAZBEAFI-UHFFFAOYSA-N
XLogP5.98
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine (CID 90670804) is 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine is CCN(CC)c1nc(C)nc(Nc2ccc(C(C)C)cc2Br)c1SC.
What is the InChIKey of 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is JVJMGZVAZBEAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4S/c1-7-24(8-2)19-17(25-6)18(21-13(5)22-19)23-16-10-9-14(12(3)4)11-15(16)20/h9-12H,7-8H2,1-6H3,(H,21,22,23).
What are the key properties of 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine?
6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 423.42 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 90670804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).