3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione

C22H23N5O2 — CID 3833228

IUPAC3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione
SMILESCc1cccc(Cn2c(NC(C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C22H23N5O2/c1-14-8-7-9-16(12-14)13-27-18-19(26(3)22(29)25-20(18)28)24-21(27)23-15(2)17-10-5-4-6-11-17/h4-12,15H,13H2,1-3H3,(H,23,24)(H,25,28,29)
InChIKeyLACRTZFACIWRLB-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.95
Rot. Bonds5

About 3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione

3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione (PubChem CID 3833228) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione
PubChem CID3833228
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione
SMILESCc1cccc(Cn2c(NC(C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C22H23N5O2/c1-14-8-7-9-16(12-14)13-27-18-19(26(3)22(29)25-20(18)28)24-21(27)23-15(2)17-10-5-4-6-11-17/h4-12,15H,13H2,1-3H3,(H,23,24)(H,25,28,29)
InChIKeyLACRTZFACIWRLB-UHFFFAOYSA-N
XLogP2.95
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione with MolForge

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Related Compounds

7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione
CID 7120075
8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1089301
8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 3856941
8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983150
8-[benzyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983208
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 44967615
3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3521785
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 171133687
3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione
CID 3120073
8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 2985602
(2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid
CID 28989936
7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 3164271

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione?
The IUPAC name of 3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione (CID 3833228) is 3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione is Cc1cccc(Cn2c(NC(C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione?
The InChIKey is LACRTZFACIWRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-14-8-7-9-16(12-14)13-27-18-19(26(3)22(29)25-20(18)28)24-21(27)23-15(2)17-10-5-4-6-11-17/h4-12,15H,13H2,1-3H3,(H,23,24)(H,25,28,29).
What are the key properties of 3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione?
3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione has a molecular weight of 389.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione is sourced from PubChem (CID 3833228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).