7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione

C21H22N4O4 — CID 51040379

IUPAC7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cc(C)c(OC)c2cc(Cn3cnc4c3c(=O)n(C)c(=O)n4C)ccc12
InChIInChI=1S/C21H22N4O4/c1-12-8-16(28-4)14-7-6-13(9-15(14)18(12)29-5)10-25-11-22-19-17(25)20(26)24(3)21(27)23(19)2/h6-9,11H,10H2,1-5H3
InChIKeyHBMPLLHSRVDCBD-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.96
Rot. Bonds4

About 7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione

7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 51040379) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID51040379
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cc(C)c(OC)c2cc(Cn3cnc4c3c(=O)n(C)c(=O)n4C)ccc12
InChIInChI=1S/C21H22N4O4/c1-12-8-16(28-4)14-7-6-13(9-15(14)18(12)29-5)10-25-11-22-19-17(25)20(26)24(3)21(27)23(19)2/h6-9,11H,10H2,1-5H3
InChIKeyHBMPLLHSRVDCBD-UHFFFAOYSA-N
XLogP1.96
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide
CID 3054253
1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione
CID 47045323
7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 146136750
7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3040797
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 736493
7-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 40507450
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride
CID 110175749
[1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
CID 6342638
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate
CID 110176709

Frequently Asked Questions

What is the IUPAC name of 7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 51040379) is 7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione is COc1cc(C)c(OC)c2cc(Cn3cnc4c3c(=O)n(C)c(=O)n4C)ccc12.
What is the InChIKey of 7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HBMPLLHSRVDCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-12-8-16(28-4)14-7-6-13(9-15(14)18(12)29-5)10-25-11-22-19-17(25)20(26)24(3)21(27)23(19)2/h6-9,11H,10H2,1-5H3.
What are the key properties of 7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 394.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 51040379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).