2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide

C13H19N5O4 — CID 18161005

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C13H19N5O4/c1-8(6-22-4)15-9(19)5-18-12(20)10-11(14-7-16(10)2)17(3)13(18)21/h7-8H,5-6H2,1-4H3,(H,15,19)
InChIKeyKBKOCQIZUSOXBX-UHFFFAOYSA-N
MW309.33 g/mol
LogP-1.42
Rot. Bonds5

About 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 18161005) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
PubChem CID18161005
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C13H19N5O4/c1-8(6-22-4)15-9(19)5-18-12(20)10-11(14-7-16(10)2)17(3)13(18)21/h7-8H,5-6H2,1-4H3,(H,15,19)
InChIKeyKBKOCQIZUSOXBX-UHFFFAOYSA-N
XLogP-1.42
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(2S)-1-hydroxybutan-2-yl]acetamide
CID 167977296
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 55580459
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120654622
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 25352496
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 55369675
N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride
CID 119494937
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153692
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78825143
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide (CID 18161005) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide is COCC(C)NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide?
The InChIKey is KBKOCQIZUSOXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-8(6-22-4)15-9(19)5-18-12(20)10-11(14-7-16(10)2)17(3)13(18)21/h7-8H,5-6H2,1-4H3,(H,15,19).
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 309.33 g/mol, XLogP of -1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 18161005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).