2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide

C14H21N5O3 — CID 718152

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21N5O3/c1-5-6-9(2)16-10(20)7-19-8-15-12-11(19)13(21)18(4)14(22)17(12)3/h8-9H,5-7H2,1-4H3,(H,16,20)/t9-/m0/s1
InChIKeyPHUBMVSGNRNVAN-VIFPVBQESA-N
MW307.35 g/mol
LogP-0.26
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide (PubChem CID 718152) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
PubChem CID718152
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21N5O3/c1-5-6-9(2)16-10(20)7-19-8-15-12-11(19)13(21)18(4)14(22)17(12)3/h8-9H,5-7H2,1-4H3,(H,16,20)/t9-/m0/s1
InChIKeyPHUBMVSGNRNVAN-VIFPVBQESA-N
XLogP-0.26
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4544769
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
N-(1-amino-4-methylpentan-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 119587584
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7856266
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 78798523
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 25367904
2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 7420773
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18775835
N-[2-(diethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844051

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide (CID 718152) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide is CCC[C@H](C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide?
The InChIKey is PHUBMVSGNRNVAN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21N5O3/c1-5-6-9(2)16-10(20)7-19-8-15-12-11(19)13(21)18(4)14(22)17(12)3/h8-9H,5-7H2,1-4H3,(H,16,20)/t9-/m0/s1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide has a molecular weight of 307.35 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide is sourced from PubChem (CID 718152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).