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'}

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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).