8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

C19H23N5O3 — CID 1081555

IUPAC8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N(CCO)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H23N5O3/c1-13(2)11-24-15-16(22(3)19(27)21-17(15)26)20-18(24)23(9-10-25)12-14-7-5-4-6-8-14/h4-8,25H,1,9-12H2,2-3H3,(H,21,26,27)
InChIKeyYIMWCSRLXHSHSN-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.00
Rot. Bonds7

About 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (PubChem CID 1081555) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
PubChem CID1081555
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N(CCO)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H23N5O3/c1-13(2)11-24-15-16(22(3)19(27)21-17(15)26)20-18(24)23(9-10-25)12-14-7-5-4-6-8-14/h4-8,25H,1,9-12H2,2-3H3,(H,21,26,27)
InChIKeyYIMWCSRLXHSHSN-UHFFFAOYSA-N
XLogP1.00
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione with MolForge

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
3,7-Dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-1H-purine-2,6-dione
CID 5489638
1,3-Diethyl-8-phenylxanthine
CID 1328
BW A1433
CID 6439089

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (CID 1081555) is 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is C=C(C)Cn1c(N(CCO)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The InChIKey is YIMWCSRLXHSHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-13(2)11-24-15-16(22(3)19(27)21-17(15)26)20-18(24)23(9-10-25)12-14-7-5-4-6-8-14/h4-8,25H,1,9-12H2,2-3H3,(H,21,26,27).
What are the key properties of 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione has a molecular weight of 369.43 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 1081555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).