1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione

C12H13N5O2 — CID 162529700

IUPAC1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2cccc(N)c21
InChIInChI=1S/C12H13N5O2/c1-16-10-7(3-2-4-8(10)13)11(15-16)17-6-5-9(18)14-12(17)19/h2-4H,5-6,13H2,1H3,(H,14,18,19)
InChIKeyXAGXGPHFKRSBII-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.60
Rot. Bonds1

About 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione

1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione (PubChem CID 162529700) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione
PubChem CID162529700
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2cccc(N)c21
InChIInChI=1S/C12H13N5O2/c1-16-10-7(3-2-4-8(10)13)11(15-16)17-6-5-9(18)14-12(17)19/h2-4H,5-6,13H2,1H3,(H,14,18,19)
InChIKeyXAGXGPHFKRSBII-UHFFFAOYSA-N
XLogP0.60
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione (CID 162529700) is 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2cccc(N)c21.
What is the InChIKey of 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?
The InChIKey is XAGXGPHFKRSBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-16-10-7(3-2-4-8(10)13)11(15-16)17-6-5-9(18)14-12(17)19/h2-4H,5-6,13H2,1H3,(H,14,18,19).
What are the key properties of 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?
1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione has a molecular weight of 259.27 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 162529700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).