1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione

C20H18N4O2 — CID 42862822

IUPAC1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(C1CC1)c(=O)n2-c1cccc2ccccc12
InChIInChI=1S/C20H18N4O2/c1-2-22-12-21-18-17(22)19(25)23(14-10-11-14)20(26)24(18)16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,2,10-11H2,1H3
InChIKeyUECKALIUHFMGKF-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.86
Rot. Bonds3

About 1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione

1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione (PubChem CID 42862822) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione
PubChem CID42862822
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(C1CC1)c(=O)n2-c1cccc2ccccc12
InChIInChI=1S/C20H18N4O2/c1-2-22-12-21-18-17(22)19(25)23(14-10-11-14)20(26)24(18)16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,2,10-11H2,1H3
InChIKeyUECKALIUHFMGKF-UHFFFAOYSA-N
XLogP2.86
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862793
7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862789
1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione
CID 46061102
ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate
CID 46061518
1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862817
7-benzyl-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862792
7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione
CID 46060822
7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione
CID 46060807
7-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061753
1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060926
1-cyclopropyl-7-[(2-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46060833
methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate
CID 42863116

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione?
The IUPAC name of 1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione (CID 42862822) is 1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione.
What is the SMILES notation for 1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione?
The canonical SMILES for 1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione is CCn1cnc2c1c(=O)n(C1CC1)c(=O)n2-c1cccc2ccccc12.
What is the InChIKey of 1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione?
The InChIKey is UECKALIUHFMGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-2-22-12-21-18-17(22)19(25)23(14-10-11-14)20(26)24(18)16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,2,10-11H2,1H3.
What are the key properties of 1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione?
1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione has a molecular weight of 346.39 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione is sourced from PubChem (CID 42862822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).