4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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

C92H107N17O11 — CID 157407455

IUPAC4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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
SMILESC=C1C=CN(C(C)C)C(=O)N1.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.Cc1cn(C(C)C)c(=O)nc1CC(=O)c1ccccc1
InChIInChI=1S/C28H31N5O4.C16H16N4O.C16H18N2O2.C15H16N2O2.C9H14N2O.C8H12N2O/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)18-10-12(3)14(17-16(18)20)9-15(19)13-7-5-4-6-8-13;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;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);3-7,9-11H,8H2,1-2H3;4-8,10-11H,9H2,1-3H3;3-9,11H,10H2,1-2H3;5-6H,4H2,1-3H3,(H,10,12);4-6H,3H2,1-2H3,(H,9,11)
InChIKeyBNWTXYADEZDIAK-UHFFFAOYSA-N
MW1626.98 g/mol
LogP16.04
Rot. Bonds22

About 4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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

4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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 157407455) has the molecular formula C92H107N17O11 and a molecular weight of 1626.98 g/mol. Its IUPAC name is 4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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 Name4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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 CID157407455
Molecular FormulaC92H107N17O11
Molecular Weight1626.98 g/mol
Exact Mass1625.83
IUPAC Name4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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
SMILESC=C1C=CN(C(C)C)C(=O)N1.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.Cc1cn(C(C)C)c(=O)nc1CC(=O)c1ccccc1
InChIInChI=1S/C28H31N5O4.C16H16N4O.C16H18N2O2.C15H16N2O2.C9H14N2O.C8H12N2O/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)18-10-12(3)14(17-16(18)20)9-15(19)13-7-5-4-6-8-13;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;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);3-7,9-11H,8H2,1-2H3;4-8,10-11H,9H2,1-3H3;3-9,11H,10H2,1-2H3;5-6H,4H2,1-3H3,(H,10,12);4-6H,3H2,1-2H3,(H,9,11)
InChIKeyBNWTXYADEZDIAK-UHFFFAOYSA-N
XLogP16.04
TPSA337.50 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001626.98
LogP ≤ 516.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
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
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
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 4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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 4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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 157407455) is 4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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 4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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 4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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=C1C=CN(C(C)C)C(=O)N1.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.Cc1cn(C(C)C)c(=O)nc1CC(=O)c1ccccc1.
What is the InChIKey of 4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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 BNWTXYADEZDIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4.C16H16N4O.C16H18N2O2.C15H16N2O2.C9H14N2O.C8H12N2O/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)18-10-12(3)14(17-16(18)20)9-15(19)13-7-5-4-6-8-13;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;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);3-7,9-11H,8H2,1-2H3;4-8,10-11H,9H2,1-3H3;3-9,11H,10H2,1-2H3;5-6H,4H2,1-3H3,(H,10,12);4-6H,3H2,1-2H3,(H,9,11).
What are the key properties of 4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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?
4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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 1626.98 g/mol, XLogP of 16.04, 22 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-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 157407455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).