5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one

C69H79N13O7 — CID 159036643

IUPAC5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one
SMILESC=C(Cc1ccn(C(C)C)c(=O)n1)c1ccccc1.C=C1NC(=O)N(C(C)C)C=C1C.CC(C)n1cnc2c(CC(=O)c3ccccc3)ncnc21.CC(C)n1cnc2c(OCc3ccc(OC(=O)C(C)(C)C)cc3)nc(NC(=O)Cc3ccccc3)nc21
InChIInChI=1S/C28H31N5O4.C16H16N4O.C16H18N2O.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;1-12(2)18-10-9-15(17-16(18)19)11-13(3)14-7-5-4-6-8-14;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;4-10,12H,3,11H2,1-2H3;5-6H,4H2,1-3H3,(H,10,12)
InChIKeyJVNOGWKKQSOMPH-UHFFFAOYSA-N
MW1202.47 g/mol
LogP12.87
Rot. Bonds17

About 5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one

5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one (PubChem CID 159036643) has the molecular formula C69H79N13O7 and a molecular weight of 1202.47 g/mol. Its IUPAC name is 5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one.

Molecular Properties

Compound Name5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one
PubChem CID159036643
Molecular FormulaC69H79N13O7
Molecular Weight1202.47 g/mol
Exact Mass1201.62
IUPAC Name5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one
SMILESC=C(Cc1ccn(C(C)C)c(=O)n1)c1ccccc1.C=C1NC(=O)N(C(C)C)C=C1C.CC(C)n1cnc2c(CC(=O)c3ccccc3)ncnc21.CC(C)n1cnc2c(OCc3ccc(OC(=O)C(C)(C)C)cc3)nc(NC(=O)Cc3ccccc3)nc21
InChIInChI=1S/C28H31N5O4.C16H16N4O.C16H18N2O.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;1-12(2)18-10-9-15(17-16(18)19)11-13(3)14-7-5-4-6-8-14;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;4-10,12H,3,11H2,1-2H3;5-6H,4H2,1-3H3,(H,10,12)
InChIKeyJVNOGWKKQSOMPH-UHFFFAOYSA-N
XLogP12.87
TPSA236.13 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.47
LogP ≤ 512.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one?
The IUPAC name of 5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one (CID 159036643) is 5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one.
What is the SMILES notation for 5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one?
The canonical SMILES for 5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one is C=C(Cc1ccn(C(C)C)c(=O)n1)c1ccccc1.C=C1NC(=O)N(C(C)C)C=C1C.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-[[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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one?
The InChIKey is JVNOGWKKQSOMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4.C16H16N4O.C16H18N2O.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;1-12(2)18-10-9-15(17-16(18)19)11-13(3)14-7-5-4-6-8-14;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;4-10,12H,3,11H2,1-2H3;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-[[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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one?
5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one has a molecular weight of 1202.47 g/mol, XLogP of 12.87, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-methylidene-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;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one is sourced from PubChem (CID 159036643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).