5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione

C12H17N4O3+ — CID 6967415

IUPAC5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=[NH+]C1(CCCCC1)ON=2
InChIInChI=1S/C12H16N4O3/c1-15-9-8(10(17)16(2)11(15)18)14-19-12(13-9)6-4-3-5-7-12/h3-7H2,1-2H3/p+1
InChIKeyGXETZCPEKGYDMN-UHFFFAOYSA-O
MW265.29 g/mol
LogP-2.99
Rot. Bonds

About 5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione

5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione (PubChem CID 6967415) has the molecular formula C12H17N4O3+ and a molecular weight of 265.29 g/mol. Its IUPAC name is 5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione.

Molecular Properties

Compound Name5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione
PubChem CID6967415
Molecular FormulaC12H17N4O3+
Molecular Weight265.29 g/mol
Exact Mass265.13
IUPAC Name5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=[NH+]C1(CCCCC1)ON=2
InChIInChI=1S/C12H16N4O3/c1-15-9-8(10(17)16(2)11(15)18)14-19-12(13-9)6-4-3-5-7-12/h3-7H2,1-2H3/p+1
InChIKeyGXETZCPEKGYDMN-UHFFFAOYSA-O
XLogP-2.99
TPSA79.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-2.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5',7'-Dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazine]-6',8'-dione
CID 621946
1',3'-Dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione
CID 6940495
(3S)-3-ethyl-3,5,7-trimethylpyrimido[5,4-c][1,2,5]oxadiazin-4-ium-6,8-dione
CID 6967413
(3R)-3-ethyl-3,5,7-trimethylpyrimido[5,4-c][1,2,5]oxadiazin-4-ium-6,8-dione
CID 6967414

Frequently Asked Questions

What is the IUPAC name of 5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione?
The IUPAC name of 5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione (CID 6967415) is 5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione.
What is the SMILES notation for 5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione?
The canonical SMILES for 5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione is Cn1c(=O)c2c(n(C)c1=O)=[NH+]C1(CCCCC1)ON=2.
What is the InChIKey of 5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione?
The InChIKey is GXETZCPEKGYDMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N4O3/c1-15-9-8(10(17)16(2)11(15)18)14-19-12(13-9)6-4-3-5-7-12/h3-7H2,1-2H3/p+1.
What are the key properties of 5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione?
5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione has a molecular weight of 265.29 g/mol, XLogP of -2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione is sourced from PubChem (CID 6967415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).