2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine

C37H45N9O7 — CID 158582742

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine
SMILESCc1ccc(CCCC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccc(CCN)cc1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIInChI=1S/C19H22N4O3.C9H10N4O4.C9H13N/c1-13-7-9-14(10-8-13)5-4-6-15(24)11-23-12-20-17-16(23)18(25)22(3)19(26)21(17)2;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-8-2-4-9(5-3-8)6-7-10/h7-10,12H,4-6,11H2,1-3H3;4H,3H2,1-2H3,(H,14,15);2-5H,6-7,10H2,1H3
InChIKeyHTLMDKIDPQVSML-UHFFFAOYSA-N
MW727.82 g/mol
LogP1.35
Rot. Bonds10

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine (PubChem CID 158582742) has the molecular formula C37H45N9O7 and a molecular weight of 727.82 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine
PubChem CID158582742
Molecular FormulaC37H45N9O7
Molecular Weight727.82 g/mol
Exact Mass727.34
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine
SMILESCc1ccc(CCCC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccc(CCN)cc1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIInChI=1S/C19H22N4O3.C9H10N4O4.C9H13N/c1-13-7-9-14(10-8-13)5-4-6-15(24)11-23-12-20-17-16(23)18(25)22(3)19(26)21(17)2;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-8-2-4-9(5-3-8)6-7-10/h7-10,12H,4-6,11H2,1-3H3;4H,3H2,1-2H3,(H,14,15);2-5H,6-7,10H2,1H3
InChIKeyHTLMDKIDPQVSML-UHFFFAOYSA-N
XLogP1.35
TPSA204.03 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.82
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine with MolForge

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Related Compounds

2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
CID 157154701
2-bromo-5-methylpyridine;tert-butyl N-[2-(5-methyl-2-pyridinyl)ethyl]carbamate;2-chloro-5-methylpyridine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(5-methyl-2-pyridinyl)-2-oxopentyl]purine-2,6-dione;2-(5-methyl-2-pyridinyl)ethanamine
CID 157314152
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium
CID 165109860
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline
CID 161447543
1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione
CID 110175760
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
(3-methylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 42979961
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
7-[2-(4-hydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 17410865
7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 7856335
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine (CID 158582742) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine is Cc1ccc(CCCC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccc(CCN)cc1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine?
The InChIKey is HTLMDKIDPQVSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.C9H10N4O4.C9H13N/c1-13-7-9-14(10-8-13)5-4-6-15(24)11-23-12-20-17-16(23)18(25)22(3)19(26)21(17)2;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-8-2-4-9(5-3-8)6-7-10/h7-10,12H,4-6,11H2,1-3H3;4H,3H2,1-2H3,(H,14,15);2-5H,6-7,10H2,1H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine has a molecular weight of 727.82 g/mol, XLogP of 1.35, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine is sourced from PubChem (CID 158582742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).