6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine

C22H33BrN4S — CID 90670812

IUPAC6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine
SMILESCCCCN(CC)c1nc(C)nc(Nc2ccc(C(C)C)cc2Br)c1SCC
InChIInChI=1S/C22H33BrN4S/c1-7-10-13-27(8-2)22-20(28-9-3)21(24-16(6)25-22)26-19-12-11-17(15(4)5)14-18(19)23/h11-12,14-15H,7-10,13H2,1-6H3,(H,24,25,26)
InChIKeyPRQZXNYKCHDCRM-UHFFFAOYSA-N
MW465.51 g/mol
LogP7.15
Rot. Bonds10

About 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine

6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine (PubChem CID 90670812) has the molecular formula C22H33BrN4S and a molecular weight of 465.51 g/mol. Its IUPAC name is 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine
PubChem CID90670812
Molecular FormulaC22H33BrN4S
Molecular Weight465.51 g/mol
Exact Mass464.16
IUPAC Name6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine
SMILESCCCCN(CC)c1nc(C)nc(Nc2ccc(C(C)C)cc2Br)c1SCC
InChIInChI=1S/C22H33BrN4S/c1-7-10-13-27(8-2)22-20(28-9-3)21(24-16(6)25-22)26-19-12-11-17(15(4)5)14-18(19)23/h11-12,14-15H,7-10,13H2,1-6H3,(H,24,25,26)
InChIKeyPRQZXNYKCHDCRM-UHFFFAOYSA-N
XLogP7.15
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 57.15
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-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine (CID 90670812) is 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine is CCCCN(CC)c1nc(C)nc(Nc2ccc(C(C)C)cc2Br)c1SCC.
What is the InChIKey of 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine?
The InChIKey is PRQZXNYKCHDCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrN4S/c1-7-10-13-27(8-2)22-20(28-9-3)21(24-16(6)25-22)26-19-12-11-17(15(4)5)14-18(19)23/h11-12,14-15H,7-10,13H2,1-6H3,(H,24,25,26).
What are the key properties of 6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine?
6-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine has a molecular weight of 465.51 g/mol, XLogP of 7.15, 10 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-butyl-4-N-ethyl-5-ethylsulfanyl-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 90670812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).