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

C21H27BrN4O — CID 46872037

IUPAC4-(2-bromo-4-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
SMILESCCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C)cc1Br
InChIInChI=1S/C21H27BrN4O/c1-5-7-10-25(6-2)18-12-15(4)23-21-20(18)24-19(27)13-26(21)17-9-8-14(3)11-16(17)22/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,24,27)
InChIKeyUISHDOZKMNUZRV-UHFFFAOYSA-N
MW431.38 g/mol
LogP5.18
Rot. Bonds6

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

4-(2-bromo-4-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one (PubChem CID 46872037) has the molecular formula C21H27BrN4O and a molecular weight of 431.38 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
PubChem CID46872037
Molecular FormulaC21H27BrN4O
Molecular Weight431.38 g/mol
Exact Mass430.14
IUPAC Name4-(2-bromo-4-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
SMILESCCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C)cc1Br
InChIInChI=1S/C21H27BrN4O/c1-5-7-10-25(6-2)18-12-15(4)23-21-20(18)24-19(27)13-26(21)17-9-8-14(3)11-16(17)22/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,24,27)
InChIKeyUISHDOZKMNUZRV-UHFFFAOYSA-N
XLogP5.18
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.18
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-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The IUPAC name of 4-(2-bromo-4-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one (CID 46872037) is 4-(2-bromo-4-methylphenyl)-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-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for 4-(2-bromo-4-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one is CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C)cc1Br.
What is the InChIKey of 4-(2-bromo-4-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The InChIKey is UISHDOZKMNUZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O/c1-5-7-10-25(6-2)18-12-15(4)23-21-20(18)24-19(27)13-26(21)17-9-8-14(3)11-16(17)22/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,24,27).
What are the key properties of 4-(2-bromo-4-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
4-(2-bromo-4-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one has a molecular weight of 431.38 g/mol, XLogP of 5.18, 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-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 46872037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).