benzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate

C25H31N5O4 — CID 16808197

IUPACbenzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
SMILESCC1CN(C2CCCCC2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1
InChIInChI=1S/C25H31N5O4/c1-17-13-28(19-11-7-4-8-12-19)24-26-22-21(29(24)14-17)23(32)30(25(33)27(22)2)15-20(31)34-16-18-9-5-3-6-10-18/h3,5-6,9-10,17,19H,4,7-8,11-16H2,1-2H3
InChIKeyOMYVYLXPFNLVNQ-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.43
Rot. Bonds5

About benzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate

benzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate (PubChem CID 16808197) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is benzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
PubChem CID16808197
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Namebenzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
SMILESCC1CN(C2CCCCC2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1
InChIInChI=1S/C25H31N5O4/c1-17-13-28(19-11-7-4-8-12-19)24-26-22-21(29(24)14-17)23(32)30(25(33)27(22)2)15-20(31)34-16-18-9-5-3-6-10-18/h3,5-6,9-10,17,19H,4,7-8,11-16H2,1-2H3
InChIKeyOMYVYLXPFNLVNQ-UHFFFAOYSA-N
XLogP2.43
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate?
The IUPAC name of benzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate (CID 16808197) is benzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate.
What is the SMILES notation for benzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate?
The canonical SMILES for benzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate is CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1.
What is the InChIKey of benzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate?
The InChIKey is OMYVYLXPFNLVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-17-13-28(19-11-7-4-8-12-19)24-26-22-21(29(24)14-17)23(32)30(25(33)27(22)2)15-20(31)34-16-18-9-5-3-6-10-18/h3,5-6,9-10,17,19H,4,7-8,11-16H2,1-2H3.
What are the key properties of benzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate?
benzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate has a molecular weight of 465.55 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate is sourced from PubChem (CID 16808197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).