3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione

C21H30N8O2 — CID 167807424

IUPAC3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccnc(C)n3)CC1)n2CC
InChIInChI=1S/C21H30N8O2/c1-4-6-9-29-19-18(20(30)25-21(29)31)28(5-2)17(24-19)14-26-10-12-27(13-11-26)16-7-8-22-15(3)23-16/h7-8H,4-6,9-14H2,1-3H3,(H,25,30,31)
InChIKeyVKLCBLXAHNMVSA-UHFFFAOYSA-N
MW426.53 g/mol
LogP1.13
Rot. Bonds7

About 3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione

3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione (PubChem CID 167807424) has the molecular formula C21H30N8O2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione
PubChem CID167807424
Molecular FormulaC21H30N8O2
Molecular Weight426.53 g/mol
Exact Mass426.25
IUPAC Name3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccnc(C)n3)CC1)n2CC
InChIInChI=1S/C21H30N8O2/c1-4-6-9-29-19-18(20(30)25-21(29)31)28(5-2)17(24-19)14-26-10-12-27(13-11-26)16-7-8-22-15(3)23-16/h7-8H,4-6,9-14H2,1-3H3,(H,25,30,31)
InChIKeyVKLCBLXAHNMVSA-UHFFFAOYSA-N
XLogP1.13
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione with MolForge

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Related Compounds

2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112812839
3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione
CID 46690218
3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione
CID 86959392
3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55837660
3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione
CID 86845522
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
CID 46605878
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
CID 31444408
3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione
CID 46583670
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide
CID 48937739
ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 3241068

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione (CID 167807424) is 3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccnc(C)n3)CC1)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione?
The InChIKey is VKLCBLXAHNMVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O2/c1-4-6-9-29-19-18(20(30)25-21(29)31)28(5-2)17(24-19)14-26-10-12-27(13-11-26)16-7-8-22-15(3)23-16/h7-8H,4-6,9-14H2,1-3H3,(H,25,30,31).
What are the key properties of 3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione has a molecular weight of 426.53 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 167807424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).