1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione

C18H19N5O5 — CID 9358629

IUPAC1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione
SMILESCCCc1ccc(C(=O)Cn2c([N+](=O)[O-])nc3c(=O)n(C)c(=O)n(C)c32)cc1
InChIInChI=1S/C18H19N5O5/c1-4-5-11-6-8-12(9-7-11)13(24)10-22-15-14(19-17(22)23(27)28)16(25)21(3)18(26)20(15)2/h6-9H,4-5,10H2,1-3H3
InChIKeyFRJZJEBERGFOOZ-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.18
Rot. Bonds6

About 1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione

1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione (PubChem CID 9358629) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione
PubChem CID9358629
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione
SMILESCCCc1ccc(C(=O)Cn2c([N+](=O)[O-])nc3c(=O)n(C)c(=O)n(C)c32)cc1
InChIInChI=1S/C18H19N5O5/c1-4-5-11-6-8-12(9-7-11)13(24)10-22-15-14(19-17(22)23(27)28)16(25)21(3)18(26)20(15)2/h6-9H,4-5,10H2,1-3H3
InChIKeyFRJZJEBERGFOOZ-UHFFFAOYSA-N
XLogP1.18
TPSA122.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione
CID 8522683
9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione
CID 9372935
5-bromo-2-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]pyrimidin-4-one
CID 66310738
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
1,3-dimethyl-8-(methylamino)-9-propylpurine-2,6-dione
CID 82463756
1-(4-propylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219358
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 34527991
cadmium(2+);bis(4-propylbenzoate)
CID 101299923
3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835873
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-propylphenyl)ethanone
CID 62024063
2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
CID 52888465
2-(1,3-dioxolan-2-yl)-1-(4-propylphenyl)ethanone
CID 66570608

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione (CID 9358629) is 1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione is CCCc1ccc(C(=O)Cn2c([N+](=O)[O-])nc3c(=O)n(C)c(=O)n(C)c32)cc1.
What is the InChIKey of 1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione?
The InChIKey is FRJZJEBERGFOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-4-5-11-6-8-12(9-7-11)13(24)10-22-15-14(19-17(22)23(27)28)16(25)21(3)18(26)20(15)2/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione?
1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione has a molecular weight of 385.38 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione is sourced from PubChem (CID 9358629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).