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

C17H21N5O3 — CID 949900

IUPAC8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(N(C)CCO)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C17H21N5O3/c1-11-5-4-6-12(9-11)10-22-13-14(18-16(22)20(2)7-8-23)21(3)17(25)19-15(13)24/h4-6,9,23H,7-8,10H2,1-3H3,(H,19,24,25)
InChIKeyUBGXKOORFMMBRA-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.21
Rot. Bonds5

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

8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 949900) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID949900
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(N(C)CCO)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C17H21N5O3/c1-11-5-4-6-12(9-11)10-22-13-14(18-16(22)20(2)7-8-23)21(3)17(25)19-15(13)24/h4-6,9,23H,7-8,10H2,1-3H3,(H,19,24,25)
InChIKeyUBGXKOORFMMBRA-UHFFFAOYSA-N
XLogP0.21
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 949900) is 8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(N(C)CCO)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is UBGXKOORFMMBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11-5-4-6-12(9-11)10-22-13-14(18-16(22)20(2)7-8-23)21(3)17(25)19-15(13)24/h4-6,9,23H,7-8,10H2,1-3H3,(H,19,24,25).
What are the key properties of 8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 343.39 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 949900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).