6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

C51H61N18O8+ — CID 158412364

IUPAC6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESCc1cc(/N=c2/cc(N)n(O)cn2)c(=O)n2c1C(=O)NC21CCCCC1.Cc1cc(Nc2cc(N)[n+](O)cn2)c(=O)n2c1C(=O)NC21CCCCC1.Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIInChI=1S/2C17H20N6O3.C17H20N6O2/c2*1-10-7-11(20-13-8-12(18)22(26)9-19-13)16(25)23-14(10)15(24)21-17(23)5-3-2-4-6-17;1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9,26H,2-6H2,1H3,(H3,18,20,21,24);7-9,26H,2-6,18H2,1H3,(H,21,24);7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)/p+1/b;20-13-;
InChIKeyZBSCQXLEOSKKJW-CWYWAQHASA-O
MW1054.17 g/mol
LogP3.16
Rot. Bonds5

About 6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (PubChem CID 158412364) has the molecular formula C51H61N18O8+ and a molecular weight of 1054.17 g/mol. Its IUPAC name is 6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

Molecular Properties

Compound Name6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
PubChem CID158412364
Molecular FormulaC51H61N18O8+
Molecular Weight1054.17 g/mol
Exact Mass1053.49
IUPAC Name6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESCc1cc(/N=c2/cc(N)n(O)cn2)c(=O)n2c1C(=O)NC21CCCCC1.Cc1cc(Nc2cc(N)[n+](O)cn2)c(=O)n2c1C(=O)NC21CCCCC1.Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIInChI=1S/2C17H20N6O3.C17H20N6O2/c2*1-10-7-11(20-13-8-12(18)22(26)9-19-13)16(25)23-14(10)15(24)21-17(23)5-3-2-4-6-17;1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9,26H,2-6H2,1H3,(H3,18,20,21,24);7-9,26H,2-6,18H2,1H3,(H,21,24);7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)/p+1/b;20-13-;
InChIKeyZBSCQXLEOSKKJW-CWYWAQHASA-O
XLogP3.16
TPSA368.61 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.17
LogP ≤ 53.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione with MolForge

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Related Compounds

6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
CID 118598796
CID 166460731
CID 166460731
CID 167457384
CID 167457384
CID 167457399
CID 167457399
CID 178083822
CID 178083822
6-[(6-amino-2-oxo-1H-pyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 118604458
6-[(4-aminopyrimidin-2-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 162654959
CID 166460767
CID 166460767
8-chloro-6-[(6-methylpyrimidin-4-yl)amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 118598712
6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione
CID 162740187
6-[[6-(ethylamino)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-oxane]-1,5-dione
CID 172572670
6-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-oxane]-1,5-dione
CID 162431069

Frequently Asked Questions

What is the IUPAC name of 6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The IUPAC name of 6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (CID 158412364) is 6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.
What is the SMILES notation for 6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The canonical SMILES for 6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is Cc1cc(/N=c2/cc(N)n(O)cn2)c(=O)n2c1C(=O)NC21CCCCC1.Cc1cc(Nc2cc(N)[n+](O)cn2)c(=O)n2c1C(=O)NC21CCCCC1.Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1.
What is the InChIKey of 6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The InChIKey is ZBSCQXLEOSKKJW-CWYWAQHASA-O. The full InChI is InChI=1S/2C17H20N6O3.C17H20N6O2/c2*1-10-7-11(20-13-8-12(18)22(26)9-19-13)16(25)23-14(10)15(24)21-17(23)5-3-2-4-6-17;1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9,26H,2-6H2,1H3,(H3,18,20,21,24);7-9,26H,2-6,18H2,1H3,(H,21,24);7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)/p+1/b;20-13-;.
What are the key properties of 6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione has a molecular weight of 1054.17 g/mol, XLogP of 3.16, 5 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-amino-1-hydroxypyrimidin-1-ium-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-amino-1-hydroxypyrimidin-4-ylidene)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is sourced from PubChem (CID 158412364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).