4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one

C24H33BrN4O — CID 122193717

IUPAC4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
SMILESCCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C24H33BrN4O/c1-7-9-12-28(8-2)20-13-16(3)26-23-22(20)27-21(30)15-29(23)19-11-10-17(14-18(19)25)24(4,5)6/h10-11,13-14H,7-9,12,15H2,1-6H3,(H,27,30)
InChIKeyMJSWCHNBFDPOGD-UHFFFAOYSA-N
MW473.46 g/mol
LogP6.17
Rot. Bonds6

About 4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one

4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one (PubChem CID 122193717) has the molecular formula C24H33BrN4O and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
PubChem CID122193717
Molecular FormulaC24H33BrN4O
Molecular Weight473.46 g/mol
Exact Mass472.18
IUPAC Name4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
SMILESCCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C24H33BrN4O/c1-7-9-12-28(8-2)20-13-16(3)26-23-22(20)27-21(30)15-29(23)19-11-10-17(14-18(19)25)24(4,5)6/h10-11,13-14H,7-9,12,15H2,1-6H3,(H,27,30)
InChIKeyMJSWCHNBFDPOGD-UHFFFAOYSA-N
XLogP6.17
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The IUPAC name of 4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one (CID 122193717) is 4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one is CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The InChIKey is MJSWCHNBFDPOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrN4O/c1-7-9-12-28(8-2)20-13-16(3)26-23-22(20)27-21(30)15-29(23)19-11-10-17(14-18(19)25)24(4,5)6/h10-11,13-14H,7-9,12,15H2,1-6H3,(H,27,30).
What are the key properties of 4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one has a molecular weight of 473.46 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-tert-butylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 122193717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).