N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide

C16H19N5O3 — CID 170489690

IUPACN-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide
SMILESCC#CCn1c(C=CCCNC(C)=O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H19N5O3/c1-4-5-10-21-12(8-6-7-9-17-11(2)22)18-14-13(21)15(23)19-16(24)20(14)3/h6,8H,7,9-10H2,1-3H3,(H,17,22)(H,19,23,24)
InChIKeyKNYVTCYRUODXPF-UHFFFAOYSA-N
MW329.36 g/mol
LogP-0.01
Rot. Bonds5

About N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide

N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide (PubChem CID 170489690) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide
PubChem CID170489690
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC NameN-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide
SMILESCC#CCn1c(C=CCCNC(C)=O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H19N5O3/c1-4-5-10-21-12(8-6-7-9-17-11(2)22)18-14-13(21)15(23)19-16(24)20(14)3/h6,8H,7,9-10H2,1-3H3,(H,17,22)(H,19,23,24)
InChIKeyKNYVTCYRUODXPF-UHFFFAOYSA-N
XLogP-0.01
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione
CID 170477553
4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal
CID 170482856
3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal
CID 169459954
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enoate
CID 170797143
7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione
CID 161224222
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate
CID 171898424
8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione
CID 170467102
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate
CID 170472275
tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane
CID 164595496
7-(3-chlorobut-2-enyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 819226
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66491458

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide (CID 170489690) is N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide is CC#CCn1c(C=CCCNC(C)=O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide?
The InChIKey is KNYVTCYRUODXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-4-5-10-21-12(8-6-7-9-17-11(2)22)18-14-13(21)15(23)19-16(24)20(14)3/h6,8H,7,9-10H2,1-3H3,(H,17,22)(H,19,23,24).
What are the key properties of N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide?
N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide has a molecular weight of 329.36 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide is sourced from PubChem (CID 170489690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).