5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone

C68H77N13O8 — CID 158106853

About 5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone

5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone (PubChem CID 158106853) has the molecular formula C68H77N13O8 and a molecular weight of 1204.45 g/mol. Its IUPAC name is 5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone.

Molecular Properties

• Compound Name: 5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone
• PubChem CID: 158106853
• Molecular Formula: C68H77N13O8
• Molecular Weight: 1204.45 g/mol
• Exact Mass: 1203.60
• IUPAC Name: 5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone
• SMILES: C=C1NC(=O)N(C(C)C)C=C1C.CC(C)n1ccc(CC(=O)c2ccccc2)nc1=O.CC(C)n1cnc2c(CC(=O)c3ccccc3)ncnc21.CC(C)n1cnc2c(OCc3ccc(OC(=O)C(C)(C)C)cc3)nc(NC(=O)Cc3ccccc3)nc21
• InChI: InChI=1S/C28H31N5O4.C16H16N4O.C15H16N2O2.C9H14N2O/c1-18(2)33-17-29-23-24(33)31-27(30-22(34)15-19-9-7-6-8-10-19)32-25(23)36-16-20-11-13-21(14-12-20)37-26(35)28(3,4)5;1-11(2)20-10-19-15-13(17-9-18-16(15)20)8-14(21)12-6-4-3-5-7-12;1-11(2)17-9-8-13(16-15(17)19)10-14(18)12-6-4-3-5-7-12;1-6(2)11-5-7(3)8(4)10-9(11)12/h6-14,17-18H,15-16H2,1-5H3,(H,30,31,32,34);3-7,9-11H,8H2,1-2H3;3-9,11H,10H2,1-2H3;5-6H,4H2,1-3H3,(H,10,12)
• InChIKey: FPYCLMKOZQYZEE-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 253.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.45
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone?

The IUPAC name of 5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone (CID 158106853) is 5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone.

What is the SMILES notation for 5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone?

The canonical SMILES for 5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone is C=C1NC(=O)N(C(C)C)C=C1C.CC(C)n1ccc(CC(=O)c2ccccc2)nc1=O.CC(C)n1cnc2c(CC(=O)c3ccccc3)ncnc21.CC(C)n1cnc2c(OCc3ccc(OC(=O)C(C)(C)C)cc3)nc(NC(=O)Cc3ccccc3)nc21.

What is the InChIKey of 5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone?

The InChIKey is FPYCLMKOZQYZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4.C16H16N4O.C15H16N2O2.C9H14N2O/c1-18(2)33-17-29-23-24(33)31-27(30-22(34)15-19-9-7-6-8-10-19)32-25(23)36-16-20-11-13-21(14-12-20)37-26(35)28(3,4)5;1-11(2)20-10-19-15-13(17-9-18-16(15)20)8-14(21)12-6-4-3-5-7-12;1-11(2)17-9-8-13(16-15(17)19)10-14(18)12-6-4-3-5-7-12;1-6(2)11-5-7(3)8(4)10-9(11)12/h6-14,17-18H,15-16H2,1-5H3,(H,30,31,32,34);3-7,9-11H,8H2,1-2H3;3-9,11H,10H2,1-2H3;5-6H,4H2,1-3H3,(H,10,12).

What are the key properties of 5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone?

5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone has a molecular weight of 1204.45 g/mol, XLogP of 12.04, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone is sourced from PubChem (CID 158106853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).