ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine

C65H86N18O15 — CID 157477092

IUPACethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine
SMILESCCCn1c(=O)[nH]c2ncn(CC(=O)OCC)c2c1=O.CCCn1c(=O)c2c(ncn2CC(=O)NCCc2ccc(C)cc2)n(C)c1=O.CCCn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.CCCn1c(=O)c2c(ncn2CC(=O)OCC)n(C)c1=O.Cc1ccc(CCN)cc1
InChIInChI=1S/C20H25N5O3.C13H18N4O4.C12H16N4O4.C11H14N4O4.C9H13N/c1-4-11-25-19(27)17-18(23(3)20(25)28)22-13-24(17)12-16(26)21-10-9-15-7-5-14(2)6-8-15;1-4-6-17-12(19)10-11(15(3)13(17)20)14-8-16(10)7-9(18)21-5-2;1-3-5-16-11(18)9-10(14-12(16)19)13-7-15(9)6-8(17)20-4-2;1-3-4-15-10(18)8-9(13(2)11(15)19)12-6-14(8)5-7(16)17;1-8-2-4-9(5-3-8)6-7-10/h5-8,13H,4,9-12H2,1-3H3,(H,21,26);8H,4-7H2,1-3H3;7H,3-6H2,1-2H3,(H,14,19);6H,3-5H2,1-2H3,(H,16,17);2-5H,6-7,10H2,1H3
InChIKeyBVSLFUGMSCAKAV-UHFFFAOYSA-N
MW1359.51 g/mol
LogP1.59
Rot. Bonds23

About ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine

ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine (PubChem CID 157477092) has the molecular formula C65H86N18O15 and a molecular weight of 1359.51 g/mol. Its IUPAC name is ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Nameethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine
PubChem CID157477092
Molecular FormulaC65H86N18O15
Molecular Weight1359.51 g/mol
Exact Mass1358.65
IUPAC Nameethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine
SMILESCCCn1c(=O)[nH]c2ncn(CC(=O)OCC)c2c1=O.CCCn1c(=O)c2c(ncn2CC(=O)NCCc2ccc(C)cc2)n(C)c1=O.CCCn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.CCCn1c(=O)c2c(ncn2CC(=O)OCC)n(C)c1=O.Cc1ccc(CCN)cc1
InChIInChI=1S/C20H25N5O3.C13H18N4O4.C12H16N4O4.C11H14N4O4.C9H13N/c1-4-11-25-19(27)17-18(23(3)20(25)28)22-13-24(17)12-16(26)21-10-9-15-7-5-14(2)6-8-15;1-4-6-17-12(19)10-11(15(3)13(17)20)14-8-16(10)7-9(18)21-5-2;1-3-5-16-11(18)9-10(14-12(16)19)13-7-15(9)6-8(17)20-4-2;1-3-4-15-10(18)8-9(13(2)11(15)19)12-6-14(8)5-7(16)17;1-8-2-4-9(5-3-8)6-7-10/h5-8,13H,4,9-12H2,1-3H3,(H,21,26);8H,4-7H2,1-3H3;7H,3-6H2,1-2H3,(H,14,19);6H,3-5H2,1-2H3,(H,16,17);2-5H,6-7,10H2,1H3
InChIKeyBVSLFUGMSCAKAV-UHFFFAOYSA-N
XLogP1.59
TPSA403.16 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001359.51
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine 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 ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine?
The IUPAC name of ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine (CID 157477092) is ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine.
What is the SMILES notation for ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine?
The canonical SMILES for ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine is CCCn1c(=O)[nH]c2ncn(CC(=O)OCC)c2c1=O.CCCn1c(=O)c2c(ncn2CC(=O)NCCc2ccc(C)cc2)n(C)c1=O.CCCn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.CCCn1c(=O)c2c(ncn2CC(=O)OCC)n(C)c1=O.Cc1ccc(CCN)cc1.
What is the InChIKey of ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine?
The InChIKey is BVSLFUGMSCAKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3.C13H18N4O4.C12H16N4O4.C11H14N4O4.C9H13N/c1-4-11-25-19(27)17-18(23(3)20(25)28)22-13-24(17)12-16(26)21-10-9-15-7-5-14(2)6-8-15;1-4-6-17-12(19)10-11(15(3)13(17)20)14-8-16(10)7-9(18)21-5-2;1-3-5-16-11(18)9-10(14-12(16)19)13-7-15(9)6-8(17)20-4-2;1-3-4-15-10(18)8-9(13(2)11(15)19)12-6-14(8)5-7(16)17;1-8-2-4-9(5-3-8)6-7-10/h5-8,13H,4,9-12H2,1-3H3,(H,21,26);8H,4-7H2,1-3H3;7H,3-6H2,1-2H3,(H,14,19);6H,3-5H2,1-2H3,(H,16,17);2-5H,6-7,10H2,1H3.
What are the key properties of ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine?
ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine has a molecular weight of 1359.51 g/mol, XLogP of 1.59, 23 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine is sourced from PubChem (CID 157477092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).