1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione

C19H20N6O6 — CID 1422312

IUPAC1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CC(=O)c2cccc([N+](=O)[O-])c2)n(C)c1=O
InChIInChI=1S/C19H20N6O6/c1-21-16-15(17(27)22(2)19(21)28)24(18(20-16)23-6-8-31-9-7-23)11-14(26)12-4-3-5-13(10-12)25(29)30/h3-5,10H,6-9,11H2,1-2H3
InChIKeyGTKBDMUZTAREFV-UHFFFAOYSA-N
MW428.41 g/mol
LogP0.06
Rot. Bonds5

About 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione

1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione (PubChem CID 1422312) has the molecular formula C19H20N6O6 and a molecular weight of 428.41 g/mol. Its IUPAC name is 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione
PubChem CID1422312
Molecular FormulaC19H20N6O6
Molecular Weight428.41 g/mol
Exact Mass428.14
IUPAC Name1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2CC(=O)c2cccc([N+](=O)[O-])c2)n(C)c1=O
InChIInChI=1S/C19H20N6O6/c1-21-16-15(17(27)22(2)19(21)28)24(18(20-16)23-6-8-31-9-7-23)11-14(26)12-4-3-5-13(10-12)25(29)30/h3-5,10H,6-9,11H2,1-2H3
InChIKeyGTKBDMUZTAREFV-UHFFFAOYSA-N
XLogP0.06
TPSA134.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione
CID 6933227
1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880
benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride
CID 110175191
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3144883
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride
CID 66953795
7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride
CID 2825476
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 82018565
8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071977
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione (CID 1422312) is 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCOCC3)n2CC(=O)c2cccc([N+](=O)[O-])c2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione?
The InChIKey is GTKBDMUZTAREFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O6/c1-21-16-15(17(27)22(2)19(21)28)24(18(20-16)23-6-8-31-9-7-23)11-14(26)12-4-3-5-13(10-12)25(29)30/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione?
1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione has a molecular weight of 428.41 g/mol, XLogP of 0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 1422312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).