3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione

C20H27N5O2 — CID 51224438

IUPAC3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1cc(C)ccc1C)n2CC
InChIInChI=1S/C20H27N5O2/c1-5-7-10-25-18-17(19(26)23-20(25)27)24(6-2)16(22-18)12-21-15-11-13(3)8-9-14(15)4/h8-9,11,21H,5-7,10,12H2,1-4H3,(H,23,26,27)
InChIKeyLOIMZAFXDILHEQ-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.94
Rot. Bonds7

About 3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione

3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione (PubChem CID 51224438) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione
PubChem CID51224438
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1cc(C)ccc1C)n2CC
InChIInChI=1S/C20H27N5O2/c1-5-7-10-25-18-17(19(26)23-20(25)27)24(6-2)16(22-18)12-21-15-11-13(3)8-9-14(15)4/h8-9,11,21H,5-7,10,12H2,1-4H3,(H,23,26,27)
InChIKeyLOIMZAFXDILHEQ-UHFFFAOYSA-N
XLogP2.94
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione with MolForge

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Related Compounds

3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione
CID 17463125
4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile
CID 55409686
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 26410612
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione
CID 46607759
4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide
CID 52704785
N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide
CID 112818547
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
CID 46605878
8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
CID 45354625
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione (CID 51224438) is 3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1cc(C)ccc1C)n2CC.
What is the InChIKey of 3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione?
The InChIKey is LOIMZAFXDILHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-5-7-10-25-18-17(19(26)23-20(25)27)24(6-2)16(22-18)12-21-15-11-13(3)8-9-14(15)4/h8-9,11,21H,5-7,10,12H2,1-4H3,(H,23,26,27).
What are the key properties of 3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione?
3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione has a molecular weight of 369.47 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione is sourced from PubChem (CID 51224438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).