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

C23H31BrN4O — CID 10027220

IUPAC4-(2-bromo-4-propan-2-ylphenyl)-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)cc1Br
InChIInChI=1S/C23H31BrN4O/c1-6-8-11-27(7-2)20-12-16(5)25-23-22(20)26-21(29)14-28(23)19-10-9-17(15(3)4)13-18(19)24/h9-10,12-13,15H,6-8,11,14H2,1-5H3,(H,26,29)
InChIKeyDGJZQKKOYYDIGL-UHFFFAOYSA-N
MW459.43 g/mol
LogP5.99
Rot. Bonds7

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

4-(2-bromo-4-propan-2-ylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one (PubChem CID 10027220) has the molecular formula C23H31BrN4O and a molecular weight of 459.43 g/mol. Its IUPAC name is 4-(2-bromo-4-propan-2-ylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name4-(2-bromo-4-propan-2-ylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
PubChem CID10027220
Molecular FormulaC23H31BrN4O
Molecular Weight459.43 g/mol
Exact Mass458.17
IUPAC Name4-(2-bromo-4-propan-2-ylphenyl)-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)cc1Br
InChIInChI=1S/C23H31BrN4O/c1-6-8-11-27(7-2)20-12-16(5)25-23-22(20)26-21(29)14-28(23)19-10-9-17(15(3)4)13-18(19)24/h9-10,12-13,15H,6-8,11,14H2,1-5H3,(H,26,29)
InChIKeyDGJZQKKOYYDIGL-UHFFFAOYSA-N
XLogP5.99
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 55.99
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-propan-2-ylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The IUPAC name of 4-(2-bromo-4-propan-2-ylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one (CID 10027220) is 4-(2-bromo-4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for 4-(2-bromo-4-propan-2-ylphenyl)-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)cc1Br.
What is the InChIKey of 4-(2-bromo-4-propan-2-ylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The InChIKey is DGJZQKKOYYDIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O/c1-6-8-11-27(7-2)20-12-16(5)25-23-22(20)26-21(29)14-28(23)19-10-9-17(15(3)4)13-18(19)24/h9-10,12-13,15H,6-8,11,14H2,1-5H3,(H,26,29).
What are the key properties of 4-(2-bromo-4-propan-2-ylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
4-(2-bromo-4-propan-2-ylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one has a molecular weight of 459.43 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-propan-2-ylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 10027220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).