2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one

C10H13N7O — CID 22495087

IUPAC2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one
SMILESCCC(C(=O)c1ncc[nH]1)c1nc(N)nc(N)n1
InChIInChI=1S/C10H13N7O/c1-2-5(6(18)8-13-3-4-14-8)7-15-9(11)17-10(12)16-7/h3-5H,2H2,1H3,(H,13,14)(H4,11,12,15,16,17)
InChIKeyQICFOVDNHYVVQS-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.14
Rot. Bonds4

About 2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one

2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one (PubChem CID 22495087) has the molecular formula C10H13N7O and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one.

Molecular Properties

Compound Name2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one
PubChem CID22495087
Molecular FormulaC10H13N7O
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one
SMILESCCC(C(=O)c1ncc[nH]1)c1nc(N)nc(N)n1
InChIInChI=1S/C10H13N7O/c1-2-5(6(18)8-13-3-4-14-8)7-15-9(11)17-10(12)16-7/h3-5H,2H2,1H3,(H,13,14)(H4,11,12,15,16,17)
InChIKeyQICFOVDNHYVVQS-UHFFFAOYSA-N
XLogP0.14
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one?
The IUPAC name of 2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one (CID 22495087) is 2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one.
What is the SMILES notation for 2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one?
The canonical SMILES for 2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one is CCC(C(=O)c1ncc[nH]1)c1nc(N)nc(N)n1.
What is the InChIKey of 2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one?
The InChIKey is QICFOVDNHYVVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O/c1-2-5(6(18)8-13-3-4-14-8)7-15-9(11)17-10(12)16-7/h3-5H,2H2,1H3,(H,13,14)(H4,11,12,15,16,17).
What are the key properties of 2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one?
2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one has a molecular weight of 247.26 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one is sourced from PubChem (CID 22495087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).