1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione

C17H14N4O3 — CID 557426

IUPAC1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(Cc2ccco2)c(=O)c2[nH]cnc21
InChIInChI=1S/C17H14N4O3/c1-11-5-2-3-7-13(11)21-15-14(18-10-19-15)16(22)20(17(21)23)9-12-6-4-8-24-12/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyDGOYBDKTDDCUDD-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.83
Rot. Bonds3

About 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione

1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione (PubChem CID 557426) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione
PubChem CID557426
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(Cc2ccco2)c(=O)c2[nH]cnc21
InChIInChI=1S/C17H14N4O3/c1-11-5-2-3-7-13(11)21-15-14(18-10-19-15)16(22)20(17(21)23)9-12-6-4-8-24-12/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyDGOYBDKTDDCUDD-UHFFFAOYSA-N
XLogP1.83
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Furafylline
CID 3433
2-amino-N-benzyl-6-(furan-2-yl)-9H-purine-9-carboxamide
CID 9949541
8-(Furan-2-yl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2816272
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(phenylmethyl)-
CID 1084944
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084969
7-(2-Chlorobenzyl)-8-((2-furylmethyl)amino)-3-ME-3,7-dihydro-1H-purine-2,6-dione
CID 1081556
2-(furan-2-yl)-8-methyl-N-(2-methylphenyl)imidazo(1,2-a)pyridin-3-amine
CID 4179181
3-(4-fluorobenzyl)-8-(furan-2-ylmethyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione
CID 4971481
3-benzyl-8-[(furan-2-yl)methyl]-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
CID 4901642
7-(2-chlorobenzyl)-8-[(2-furylmethyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 660575
8-Benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione
CID 11143352
1-Benzyl-3-(3-methoxyphenyl)xanthine
CID 2822888

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione (CID 557426) is 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione is Cc1ccccc1-n1c(=O)n(Cc2ccco2)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione?
The InChIKey is DGOYBDKTDDCUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-11-5-2-3-7-13(11)21-15-14(18-10-19-15)16(22)20(17(21)23)9-12-6-4-8-24-12/h2-8,10H,9H2,1H3,(H,18,19).
What are the key properties of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione?
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione has a molecular weight of 322.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-7H-purine-2,6-dione is sourced from PubChem (CID 557426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).