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

C24H29N5O4 — CID 665494

IUPACbenzyl 2-(9-cyclohexyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
SMILESCn1c(=O)n(CC(=O)OCc2ccccc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1
InChIInChI=1S/C24H29N5O4/c1-26-21-20(28-14-8-13-27(23(28)25-21)18-11-6-3-7-12-18)22(31)29(24(26)32)15-19(30)33-16-17-9-4-2-5-10-17/h2,4-5,9-10,18H,3,6-8,11-16H2,1H3
InChIKeyVERARRQMOABPGS-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.18
Rot. Bonds5

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

benzyl 2-(9-cyclohexyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate (PubChem CID 665494) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is benzyl 2-(9-cyclohexyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(9-cyclohexyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
PubChem CID665494
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Namebenzyl 2-(9-cyclohexyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
SMILESCn1c(=O)n(CC(=O)OCc2ccccc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1
InChIInChI=1S/C24H29N5O4/c1-26-21-20(28-14-8-13-27(23(28)25-21)18-11-6-3-7-12-18)22(31)29(24(26)32)15-19(30)33-16-17-9-4-2-5-10-17/h2,4-5,9-10,18H,3,6-8,11-16H2,1H3
InChIKeyVERARRQMOABPGS-UHFFFAOYSA-N
XLogP2.18
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.18
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-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate?
The IUPAC name of benzyl 2-(9-cyclohexyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate (CID 665494) is benzyl 2-(9-cyclohexyl-1-methyl-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-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate?
The canonical SMILES for benzyl 2-(9-cyclohexyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate is Cn1c(=O)n(CC(=O)OCc2ccccc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1.
What is the InChIKey of benzyl 2-(9-cyclohexyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate?
The InChIKey is VERARRQMOABPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-26-21-20(28-14-8-13-27(23(28)25-21)18-11-6-3-7-12-18)22(31)29(24(26)32)15-19(30)33-16-17-9-4-2-5-10-17/h2,4-5,9-10,18H,3,6-8,11-16H2,1H3.
What are the key properties of benzyl 2-(9-cyclohexyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate?
benzyl 2-(9-cyclohexyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate has a molecular weight of 451.53 g/mol, XLogP of 2.18, 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-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate is sourced from PubChem (CID 665494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).