1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione

C17H24N6O4 — CID 152678385

IUPAC1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione
SMILESCC(C)=CCn1c(C2CCN([N+](=O)[O-])CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H24N6O4/c1-11(2)5-10-22-13-15(19(3)17(25)20(4)16(13)24)18-14(22)12-6-8-21(9-7-12)23(26)27/h5,12H,6-10H2,1-4H3
InChIKeyZMZQDJKMRGRBEI-UHFFFAOYSA-N
MW376.42 g/mol
LogP0.77
Rot. Bonds4

About 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione

1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione (PubChem CID 152678385) has the molecular formula C17H24N6O4 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione
PubChem CID152678385
Molecular FormulaC17H24N6O4
Molecular Weight376.42 g/mol
Exact Mass376.19
IUPAC Name1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione
SMILESCC(C)=CCn1c(C2CCN([N+](=O)[O-])CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H24N6O4/c1-11(2)5-10-22-13-15(19(3)17(25)20(4)16(13)24)18-14(22)12-6-8-21(9-7-12)23(26)27/h5,12H,6-10H2,1-4H3
InChIKeyZMZQDJKMRGRBEI-UHFFFAOYSA-N
XLogP0.77
TPSA108.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 167806740
8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499379
8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66954234
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione
CID 73356668
tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate
CID 66723769
2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
CID 118975757
8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498995
8-[2-aminoethyl(cyclopropyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499384
8-(2-amino-1-cyclopentylethyl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 66724456
8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499385
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione
CID 57498976
8-[1-aminopropan-2-yl(methyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499388

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione (CID 152678385) is 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione is CC(C)=CCn1c(C2CCN([N+](=O)[O-])CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione?
The InChIKey is ZMZQDJKMRGRBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4/c1-11(2)5-10-22-13-15(19(3)17(25)20(4)16(13)24)18-14(22)12-6-8-21(9-7-12)23(26)27/h5,12H,6-10H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione?
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione has a molecular weight of 376.42 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione is sourced from PubChem (CID 152678385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).