7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione

C19H25N7O6 — CID 74733544

IUPAC7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCNCC1)N2CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H25N7O6/c1-23-16-15(17(28)22-19(23)29)25(18(21-16)24-8-6-20-7-9-24)10-13(27)11-32-14-4-2-12(3-5-14)26(30)31/h2-5,13,15-16,20,27H,6-11H2,1H3,(H,22,28,29)
InChIKeyAIPXPCGBDJMALC-UHFFFAOYSA-N
MW447.45 g/mol
LogP-1.21
Rot. Bonds6

About 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione

7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 74733544) has the molecular formula C19H25N7O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID74733544
Molecular FormulaC19H25N7O6
Molecular Weight447.45 g/mol
Exact Mass447.19
IUPAC Name7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCNCC1)N2CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H25N7O6/c1-23-16-15(17(28)22-19(23)29)25(18(21-16)24-8-6-20-7-9-24)10-13(27)11-32-14-4-2-12(3-5-14)26(30)31/h2-5,13,15-16,20,27H,6-11H2,1H3,(H,22,28,29)
InChIKeyAIPXPCGBDJMALC-UHFFFAOYSA-N
XLogP-1.21
TPSA152.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74693285
8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78202269
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74688319
8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78213001
8-butylimino-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 156590532
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212792
7-(2-methoxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303873
8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212981
8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327828
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 78215169
8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327642
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione (CID 74733544) is 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCNCC1)N2CC(O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is AIPXPCGBDJMALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O6/c1-23-16-15(17(28)22-19(23)29)25(18(21-16)24-8-6-20-7-9-24)10-13(27)11-32-14-4-2-12(3-5-14)26(30)31/h2-5,13,15-16,20,27H,6-11H2,1H3,(H,22,28,29).
What are the key properties of 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 447.45 g/mol, XLogP of -1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74733544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).