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

C20H24BrClN4O — CID 90231888

IUPAC4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
SMILESCCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(Br)cc1Cl
InChIInChI=1S/C20H24BrClN4O/c1-4-6-9-25(5-2)17-10-13(3)23-20-19(17)24-18(27)12-26(20)16-8-7-14(21)11-15(16)22/h7-8,10-11H,4-6,9,12H2,1-3H3,(H,24,27)
InChIKeyWJKLXXLPARPKFR-UHFFFAOYSA-N
MW451.80 g/mol
LogP5.52
Rot. Bonds6

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

4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one (PubChem CID 90231888) has the molecular formula C20H24BrClN4O and a molecular weight of 451.80 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
PubChem CID90231888
Molecular FormulaC20H24BrClN4O
Molecular Weight451.80 g/mol
Exact Mass450.08
IUPAC Name4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
SMILESCCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(Br)cc1Cl
InChIInChI=1S/C20H24BrClN4O/c1-4-6-9-25(5-2)17-10-13(3)23-20-19(17)24-18(27)12-26(20)16-8-7-14(21)11-15(16)22/h7-8,10-11H,4-6,9,12H2,1-3H3,(H,24,27)
InChIKeyWJKLXXLPARPKFR-UHFFFAOYSA-N
XLogP5.52
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.80
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The IUPAC name of 4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one (CID 90231888) is 4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for 4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for 4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one is CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The InChIKey is WJKLXXLPARPKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClN4O/c1-4-6-9-25(5-2)17-10-13(3)23-20-19(17)24-18(27)12-26(20)16-8-7-14(21)11-15(16)22/h7-8,10-11H,4-6,9,12H2,1-3H3,(H,24,27).
What are the key properties of 4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one has a molecular weight of 451.80 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 90231888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).