methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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

C104H129N21O9 — CID 158375558

IUPACmethane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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=C(CC1NC(=O)N(C(C)C)C=C1C)c1ccccc1.C=C(Cc1ccn(C(C)C)c(=O)n1)c1ccccc1.C=C1C=CN(C(C)C)C(=O)N1.C=C1NC(=O)N(C(C)C)C=C1C.C=C1NC=Nc2c1ncn2C(C)C.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.C17H22N2O.C16H16N4O.C16H18N2O.C9H12N4.C9H14N2O.C8H12N2O.CH4/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;1-12(2)19-11-14(4)16(18-17(19)20)10-13(3)15-8-6-5-7-9-15;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)13-5-12-8-7(3)10-4-11-9(8)13;1-6(2)11-5-7(3)8(4)10-9(11)12;1-6(2)10-5-4-7(3)9-8(10)11;/h6-14,17-18H,15-16H2,1-5H3,(H,30,31,32,34);5-9,11-12,16H,3,10H2,1-2,4H3,(H,18,20);3-7,9-11H,8H2,1-2H3;4-10,12H,3,11H2,1-2H3;4-6H,3H2,1-2H3,(H,10,11);5-6H,4H2,1-3H3,(H,10,12);4-6H,3H2,1-2H3,(H,9,11);1H4
InChIKeyGVDKEFSOSORVMN-UHFFFAOYSA-N
MW1817.31 g/mol
LogP20.45
Rot. Bonds23

About methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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

methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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 158375558) has the molecular formula C104H129N21O9 and a molecular weight of 1817.31 g/mol. Its IUPAC name is methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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 Namemethane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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 CID158375558
Molecular FormulaC104H129N21O9
Molecular Weight1817.31 g/mol
Exact Mass1816.03
IUPAC Namemethane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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=C(CC1NC(=O)N(C(C)C)C=C1C)c1ccccc1.C=C(Cc1ccn(C(C)C)c(=O)n1)c1ccccc1.C=C1C=CN(C(C)C)C(=O)N1.C=C1NC(=O)N(C(C)C)C=C1C.C=C1NC=Nc2c1ncn2C(C)C.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.C17H22N2O.C16H16N4O.C16H18N2O.C9H12N4.C9H14N2O.C8H12N2O.CH4/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;1-12(2)19-11-14(4)16(18-17(19)20)10-13(3)15-8-6-5-7-9-15;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)13-5-12-8-7(3)10-4-11-9(8)13;1-6(2)11-5-7(3)8(4)10-9(11)12;1-6(2)10-5-4-7(3)9-8(10)11;/h6-14,17-18H,15-16H2,1-5H3,(H,30,31,32,34);5-9,11-12,16H,3,10H2,1-2,4H3,(H,18,20);3-7,9-11H,8H2,1-2H3;4-10,12H,3,11H2,1-2H3;4-6H,3H2,1-2H3,(H,10,11);5-6H,4H2,1-3H3,(H,10,12);4-6H,3H2,1-2H3,(H,9,11);1H4
InChIKeyGVDKEFSOSORVMN-UHFFFAOYSA-N
XLogP20.45
TPSA343.02 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001817.31
LogP ≤ 520.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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

Related Compounds

methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-(2-phenylprop-2-enyl)-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 162265506
4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-(2-phenylprop-2-enyl)-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;9-propan-2-yl-1H-purin-6-one
CID 161053230
5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-(2-phenylprop-2-enyl)-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 161052737
2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide
CID 159578157
N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene
CID 145408609
[(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)
CID 175801332
6-ethoxy-2-methyl-9-propan-2-ylpurine;6-ethoxy-9-propan-2-ylpurin-2-amine;2-methylidene-1-propan-2-ylpyrimidin-4-amine;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)acetamide;1-propan-2-ylpyrimidine-2,4-dione
CID 161186702
[4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate
CID 169173808
2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine
CID 158643822
N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide
CID 10653584
9H-fluoren-9-ylmethyl N-(6-oxo-9-propan-2-yl-1H-purin-2-yl)carbamate;9H-fluoren-9-ylmethyl N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)carbamate;9H-fluoren-9-ylmethyl N-(9-propan-2-ylpurin-6-yl)carbamate
CID 161456477
N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide
CID 170719592

Frequently Asked Questions

What is the IUPAC name of methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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 methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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 158375558) is methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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 methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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 methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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=C(CC1NC(=O)N(C(C)C)C=C1C)c1ccccc1.C=C(Cc1ccn(C(C)C)c(=O)n1)c1ccccc1.C=C1C=CN(C(C)C)C(=O)N1.C=C1NC(=O)N(C(C)C)C=C1C.C=C1NC=Nc2c1ncn2C(C)C.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 methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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 GVDKEFSOSORVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4.C17H22N2O.C16H16N4O.C16H18N2O.C9H12N4.C9H14N2O.C8H12N2O.CH4/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;1-12(2)19-11-14(4)16(18-17(19)20)10-13(3)15-8-6-5-7-9-15;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)13-5-12-8-7(3)10-4-11-9(8)13;1-6(2)11-5-7(3)8(4)10-9(11)12;1-6(2)10-5-4-7(3)9-8(10)11;/h6-14,17-18H,15-16H2,1-5H3,(H,30,31,32,34);5-9,11-12,16H,3,10H2,1-2,4H3,(H,18,20);3-7,9-11H,8H2,1-2H3;4-10,12H,3,11H2,1-2H3;4-6H,3H2,1-2H3,(H,10,11);5-6H,4H2,1-3H3,(H,10,12);4-6H,3H2,1-2H3,(H,9,11);1H4.
What are the key properties of methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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?
methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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 1817.31 g/mol, XLogP of 20.45, 23 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-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 158375558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).