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

C20H26N6O2 — CID 58493553

IUPAC1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione
SMILESCc1cccc(N2CCN(Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2C)c1
InChIInChI=1S/C20H26N6O2/c1-14-6-5-7-16(10-14)26-9-8-24(11-15(26)2)13-25-12-21-18-17(25)19(27)23(4)20(28)22(18)3/h5-7,10,12,15H,8-9,11,13H2,1-4H3
InChIKeyMHCQDKIFCSAEKN-UHFFFAOYSA-N
MW382.47 g/mol
LogP0.91
Rot. Bonds3

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

1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione (PubChem CID 58493553) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione
PubChem CID58493553
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione
SMILESCc1cccc(N2CCN(Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2C)c1
InChIInChI=1S/C20H26N6O2/c1-14-6-5-7-16(10-14)26-9-8-24(11-15(26)2)13-25-12-21-18-17(25)19(27)23(4)20(28)22(18)3/h5-7,10,12,15H,8-9,11,13H2,1-4H3
InChIKeyMHCQDKIFCSAEKN-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 936005
1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione
CID 58493577
ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate
CID 4860140
1,3-dimethyl-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 100891499
2-(4-fluorophenyl)-4-methyl-6-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione
CID 95074830
7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione
CID 70525913
2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 6363549
(3-methylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 42979961
1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione
CID 3087871
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide
CID 86764268
1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060926
N-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-5-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanamide
CID 5191877

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione (CID 58493553) is 1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione is Cc1cccc(N2CCN(Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2C)c1.
What is the InChIKey of 1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione?
The InChIKey is MHCQDKIFCSAEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-14-6-5-7-16(10-14)26-9-8-24(11-15(26)2)13-25-12-21-18-17(25)19(27)23(4)20(28)22(18)3/h5-7,10,12,15H,8-9,11,13H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione?
1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione has a molecular weight of 382.47 g/mol, XLogP of 0.91, 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-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 58493553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).