2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide

C12H17N5O3 — CID 694655

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H17N5O3/c1-7(2)14-8(18)5-17-6-13-10-9(17)11(19)16(4)12(20)15(10)3/h6-7H,5H2,1-4H3,(H,14,18)
InChIKeyLBEHGLCKLIRAHI-UHFFFAOYSA-N
MW279.30 g/mol
LogP-1.04
Rot. Bonds3

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide (PubChem CID 694655) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
PubChem CID694655
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H17N5O3/c1-7(2)14-8(18)5-17-6-13-10-9(17)11(19)16(4)12(20)15(10)3/h6-7H,5H2,1-4H3,(H,14,18)
InChIKeyLBEHGLCKLIRAHI-UHFFFAOYSA-N
XLogP-1.04
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152
N-(1-amino-4-methylpentan-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 119587584
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7856266
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 25367904
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 46821406
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18775835
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26524655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide (CID 694655) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide is CC(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-propan-2-ylacetamide?
The InChIKey is LBEHGLCKLIRAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-7(2)14-8(18)5-17-6-13-10-9(17)11(19)16(4)12(20)15(10)3/h6-7H,5H2,1-4H3,(H,14,18).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide has a molecular weight of 279.30 g/mol, XLogP of -1.04, 3 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-propan-2-ylacetamide is sourced from PubChem (CID 694655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).