benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate

C26H31N5O4 — CID 74686368

IUPACbenzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate
SMILESCc1cccc(N2CC(C)CN3C4C(=O)N(CC(=O)OCc5ccccc5)C(=O)N(C)C4NC23)c1
InChIInChI=1S/C26H31N5O4/c1-17-8-7-11-20(12-17)29-13-18(2)14-30-22-23(27-25(29)30)28(3)26(34)31(24(22)33)15-21(32)35-16-19-9-5-4-6-10-19/h4-12,18,22-23,25,27H,13-16H2,1-3H3
InChIKeyJGCJKFLHVJWJAA-UHFFFAOYSA-N
MW477.57 g/mol
LogP1.97
Rot. Bonds5

About benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate

benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 74686368) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate
PubChem CID74686368
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Namebenzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate
SMILESCc1cccc(N2CC(C)CN3C4C(=O)N(CC(=O)OCc5ccccc5)C(=O)N(C)C4NC23)c1
InChIInChI=1S/C26H31N5O4/c1-17-8-7-11-20(12-17)29-13-18(2)14-30-22-23(27-25(29)30)28(3)26(34)31(24(22)33)15-21(32)35-16-19-9-5-4-6-10-19/h4-12,18,22-23,25,27H,13-16H2,1-3H3
InChIKeyJGCJKFLHVJWJAA-UHFFFAOYSA-N
XLogP1.97
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate with MolForge

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Related Compounds

1,7-dimethyl-9-(3-methylphenyl)-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74732686
9-(3-methoxyphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 75653500
methyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate
CID 78373517
3-(3-hydroxypropyl)-1,7-dimethyl-9-phenyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73276729
1-methyl-9-(3-methylphenyl)-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78356980
3-butyl-9-(3,5-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78377099
3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78332429
3,9-dibenzyl-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73283950
3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74733533
3-[(4-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74680755
3-[(4-chlorophenyl)methyl]-1-methyl-9-(3-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78334701
3-[(2-chloro-6-fluorophenyl)methyl]-9-(3,4-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74732797

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate?
The IUPAC name of benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate (CID 74686368) is benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate.
What is the SMILES notation for benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate?
The canonical SMILES for benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate is Cc1cccc(N2CC(C)CN3C4C(=O)N(CC(=O)OCc5ccccc5)C(=O)N(C)C4NC23)c1.
What is the InChIKey of benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate?
The InChIKey is JGCJKFLHVJWJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-17-8-7-11-20(12-17)29-13-18(2)14-30-22-23(27-25(29)30)28(3)26(34)31(24(22)33)15-21(32)35-16-19-9-5-4-6-10-19/h4-12,18,22-23,25,27H,13-16H2,1-3H3.
What are the key properties of benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate?
benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 477.57 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 74686368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).