9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

C22H28BrN6O2+ — CID 167997943

IUPAC9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCN1C(=O)N(CCN2CCCCC2)C(=O)C2C1=NC1=[N+]2CCCN1c1ccc(Br)cc1
InChIInChI=1S/C22H28BrN6O2/c1-25-19-18(20(30)29(22(25)31)15-14-26-10-3-2-4-11-26)28-13-5-12-27(21(28)24-19)17-8-6-16(23)7-9-17/h6-9,18H,2-5,10-15H2,1H3/q+1
InChIKeyIEEKFKOIUZHBJK-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.19
Rot. Bonds4

About 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 167997943) has the molecular formula C22H28BrN6O2+ and a molecular weight of 488.41 g/mol. Its IUPAC name is 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID167997943
Molecular FormulaC22H28BrN6O2+
Molecular Weight488.41 g/mol
Exact Mass487.15
IUPAC Name9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCN1C(=O)N(CCN2CCCCC2)C(=O)C2C1=NC1=[N+]2CCCN1c1ccc(Br)cc1
InChIInChI=1S/C22H28BrN6O2/c1-25-19-18(20(30)29(22(25)31)15-14-26-10-3-2-4-11-26)28-13-5-12-27(21(28)24-19)17-8-6-16(23)7-9-17/h6-9,18H,2-5,10-15H2,1H3/q+1
InChIKeyIEEKFKOIUZHBJK-UHFFFAOYSA-N
XLogP2.19
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74732625
1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999294
6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73280915
9-(4-methoxyphenyl)-1-methyl-3-(3-methylbutyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 156591255
9-(4-ethoxyphenyl)-1-methyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999281
6-(4-ethoxyphenyl)-4-methyl-2-propyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78369644
ethyl 4-[3-(2-amino-2-oxoethyl)-1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-9-yl]benzoate
CID 167998400
6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78373265
3,9-dimethyl-1-(2-piperidin-1-ylethyl)-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999422
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78368245
1,7-dimethyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74563226
9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999061

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (CID 167997943) is 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.
What is the SMILES notation for 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CN1C(=O)N(CCN2CCCCC2)C(=O)C2C1=NC1=[N+]2CCCN1c1ccc(Br)cc1.
What is the InChIKey of 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is IEEKFKOIUZHBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN6O2/c1-25-19-18(20(30)29(22(25)31)15-14-26-10-3-2-4-11-26)28-13-5-12-27(21(28)24-19)17-8-6-16(23)7-9-17/h6-9,18H,2-5,10-15H2,1H3/q+1.
What are the key properties of 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 488.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 167997943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).