7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione

C17H21N5O4 — CID 2818416

IUPAC7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H21N5O4/c1-20-15-14(16(24)21(2)17(20)25)22(10-19-15)9-12(23)8-18-11-4-6-13(26-3)7-5-11/h4-7,10,12,18,23H,8-9H2,1-3H3
InChIKeyHJBJUUQROIWMFZ-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.08
Rot. Bonds6

About 7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione

7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 2818416) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID2818416
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H21N5O4/c1-20-15-14(16(24)21(2)17(20)25)22(10-19-15)9-12(23)8-18-11-4-6-13(26-3)7-5-11/h4-7,10,12,18,23H,8-9H2,1-3H3
InChIKeyHJBJUUQROIWMFZ-UHFFFAOYSA-N
XLogP-0.08
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
1H-Purine-2,6-dione, 3,7-dihydro-8-(hexahydro-1H-azepin-1-yl)-3-methyl-7-(2-phenoxyethyl)-
CID 1084970
8-(Allylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3154190
8-(Sec-butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3877450
9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3936354
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-hydroxyethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 3064731
8-(Dimethylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 939345
7-(2-Hydroxy-3-phenoxypropyl)-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 662716
8-(Butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663866
3-Methyl-7-(2-phenoxyethyl)-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione
CID 3653315
9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one
CID 135436571
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 11675867

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione (CID 2818416) is 7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HJBJUUQROIWMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-20-15-14(16(24)21(2)17(20)25)22(10-19-15)9-12(23)8-18-11-4-6-13(26-3)7-5-11/h4-7,10,12,18,23H,8-9H2,1-3H3.
What are the key properties of 7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione?
7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 359.39 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 2818416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).