1-tert-butyl-3-quinoxalin-6-ylurea

C13H16N4O — CID 1350527

IUPAC1-tert-butyl-3-quinoxalin-6-ylurea
SMILESCC(C)(C)NC(=O)Nc1ccc2nccnc2c1
InChIInChI=1S/C13H16N4O/c1-13(2,3)17-12(18)16-9-4-5-10-11(8-9)15-7-6-14-10/h4-8H,1-3H3,(H2,16,17,18)
InChIKeyLTTKIGSXIAQOSY-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.55
Rot. Bonds1

About 1-tert-butyl-3-quinoxalin-6-ylurea

1-tert-butyl-3-quinoxalin-6-ylurea (PubChem CID 1350527) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-tert-butyl-3-quinoxalin-6-ylurea.

Molecular Properties

Compound Name1-tert-butyl-3-quinoxalin-6-ylurea
PubChem CID1350527
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-tert-butyl-3-quinoxalin-6-ylurea
SMILESCC(C)(C)NC(=O)Nc1ccc2nccnc2c1
InChIInChI=1S/C13H16N4O/c1-13(2,3)17-12(18)16-9-4-5-10-11(8-9)15-7-6-14-10/h4-8H,1-3H3,(H2,16,17,18)
InChIKeyLTTKIGSXIAQOSY-UHFFFAOYSA-N
XLogP2.55
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-quinoxalin-6-ylurea?
The IUPAC name of 1-tert-butyl-3-quinoxalin-6-ylurea (CID 1350527) is 1-tert-butyl-3-quinoxalin-6-ylurea.
What is the SMILES notation for 1-tert-butyl-3-quinoxalin-6-ylurea?
The canonical SMILES for 1-tert-butyl-3-quinoxalin-6-ylurea is CC(C)(C)NC(=O)Nc1ccc2nccnc2c1.
What is the InChIKey of 1-tert-butyl-3-quinoxalin-6-ylurea?
The InChIKey is LTTKIGSXIAQOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-13(2,3)17-12(18)16-9-4-5-10-11(8-9)15-7-6-14-10/h4-8H,1-3H3,(H2,16,17,18).
What are the key properties of 1-tert-butyl-3-quinoxalin-6-ylurea?
1-tert-butyl-3-quinoxalin-6-ylurea has a molecular weight of 244.30 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-quinoxalin-6-ylurea is sourced from PubChem (CID 1350527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).