1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione

C20H26N6O2 — CID 1124814

IUPAC1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
SMILESCc1ccc(Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H26N6O2/c1-14-5-7-15(8-6-14)13-26-16-17(23(3)20(28)24(4)18(16)27)21-19(26)25-11-9-22(2)10-12-25/h5-8H,9-13H2,1-4H3
InChIKeyGPRWVFCISPATTO-UHFFFAOYSA-N
MW382.47 g/mol
LogP0.54
Rot. Bonds3

About 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione

1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione (PubChem CID 1124814) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
PubChem CID1124814
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
SMILESCc1ccc(Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H26N6O2/c1-14-5-7-15(8-6-14)13-26-16-17(23(3)20(28)24(4)18(16)27)21-19(26)25-11-9-22(2)10-12-25/h5-8H,9-13H2,1-4H3
InChIKeyGPRWVFCISPATTO-UHFFFAOYSA-N
XLogP0.54
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 17072253
1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072053
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072057
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1107302
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072254
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072004
N-(3,5-dimethoxyphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072008
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione (CID 1124814) is 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione is Cc1ccc(Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is GPRWVFCISPATTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-14-5-7-15(8-6-14)13-26-16-17(23(3)20(28)24(4)18(16)27)21-19(26)25-11-9-22(2)10-12-25/h5-8H,9-13H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 382.47 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 1124814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).