4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide

C16H21N7O3 — CID 54479343

IUPAC4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)NCCc2cnc[nH]2)n(C)c1=O
InChIInChI=1S/C16H21N7O3/c1-21-14-13(15(25)22(2)16(21)26)23(10-20-14)7-3-4-12(24)18-6-5-11-8-17-9-19-11/h8-10H,3-7H2,1-2H3,(H,17,19)(H,18,24)
InChIKeyXNWSPYBQAXWGHY-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.70
Rot. Bonds7

About 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide (PubChem CID 54479343) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
PubChem CID54479343
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)NCCc2cnc[nH]2)n(C)c1=O
InChIInChI=1S/C16H21N7O3/c1-21-14-13(15(25)22(2)16(21)26)23(10-20-14)7-3-4-12(24)18-6-5-11-8-17-9-19-11/h8-10H,3-7H2,1-2H3,(H,17,19)(H,18,24)
InChIKeyXNWSPYBQAXWGHY-UHFFFAOYSA-N
XLogP-0.70
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide with MolForge

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Related Compounds

N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 37346021
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55978201
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
N-[2-(1H-imidazol-5-yl)ethyl]heptanamide
CID 14712098
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]butanamide
CID 39600457
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide
CID 55688518
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
CID 51190399
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
(9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide
CID 171117223
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 8762905

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide (CID 54479343) is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)NCCc2cnc[nH]2)n(C)c1=O.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide?
The InChIKey is XNWSPYBQAXWGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3/c1-21-14-13(15(25)22(2)16(21)26)23(10-20-14)7-3-4-12(24)18-6-5-11-8-17-9-19-11/h8-10H,3-7H2,1-2H3,(H,17,19)(H,18,24).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide?
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide has a molecular weight of 359.39 g/mol, XLogP of -0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide is sourced from PubChem (CID 54479343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).