benzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate

C26H25N5O4 — CID 16626985

IUPACbenzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate
SMILESCc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1C(C)c1ccccc1
InChIInChI=1S/C26H25N5O4/c1-17-14-29-22-23(27-25(29)31(17)18(2)20-12-8-5-9-13-20)28(3)26(34)30(24(22)33)15-21(32)35-16-19-10-6-4-7-11-19/h4-14,18H,15-16H2,1-3H3
InChIKeyQEHLAXSFICKIFC-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.81
Rot. Bonds6

About benzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate

benzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate (PubChem CID 16626985) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is benzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate
PubChem CID16626985
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Namebenzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate
SMILESCc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1C(C)c1ccccc1
InChIInChI=1S/C26H25N5O4/c1-17-14-29-22-23(27-25(29)31(17)18(2)20-12-8-5-9-13-20)28(3)26(34)30(24(22)33)15-21(32)35-16-19-10-6-4-7-11-19/h4-14,18H,15-16H2,1-3H3
InChIKeyQEHLAXSFICKIFC-UHFFFAOYSA-N
XLogP2.81
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate?
The IUPAC name of benzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate (CID 16626985) is benzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate.
What is the SMILES notation for benzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate?
The canonical SMILES for benzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate is Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1C(C)c1ccccc1.
What is the InChIKey of benzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate?
The InChIKey is QEHLAXSFICKIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-17-14-29-22-23(27-25(29)31(17)18(2)20-12-8-5-9-13-20)28(3)26(34)30(24(22)33)15-21(32)35-16-19-10-6-4-7-11-19/h4-14,18H,15-16H2,1-3H3.
What are the key properties of benzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate?
benzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 471.52 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4,7-dimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 16626985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).