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

C25H25N5O4 — CID 663794

IUPACbenzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
SMILESCc1cccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1
InChIInChI=1S/C25H25N5O4/c1-17-8-6-11-19(14-17)28-12-7-13-29-21-22(26-24(28)29)27(2)25(33)30(23(21)32)15-20(31)34-16-18-9-4-3-5-10-18/h3-6,8-11,14H,7,12-13,15-16H2,1-2H3
InChIKeyRJAZQRUHTHFPOW-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.49
Rot. Bonds5

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

benzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 663794) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is benzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
PubChem CID663794
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Namebenzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
SMILESCc1cccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1
InChIInChI=1S/C25H25N5O4/c1-17-8-6-11-19(14-17)28-12-7-13-29-21-22(26-24(28)29)27(2)25(33)30(23(21)32)15-20(31)34-16-18-9-4-3-5-10-18/h3-6,8-11,14H,7,12-13,15-16H2,1-2H3
InChIKeyRJAZQRUHTHFPOW-UHFFFAOYSA-N
XLogP2.49
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?
The IUPAC name of benzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (CID 663794) is benzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.
What is the SMILES notation for benzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?
The canonical SMILES for benzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is Cc1cccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1.
What is the InChIKey of benzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?
The InChIKey is RJAZQRUHTHFPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-17-8-6-11-19(14-17)28-12-7-13-29-21-22(26-24(28)29)27(2)25(33)30(23(21)32)15-20(31)34-16-18-9-4-3-5-10-18/h3-6,8-11,14H,7,12-13,15-16H2,1-2H3.
What are the key properties of benzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?
benzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 459.51 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 663794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).