N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

C14H21N5O3 — CID 6458777

IUPACN-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCn1c(=O)c2c(ncn2CCC(=O)NC(C)(C)C)n(C)c1=O
InChIInChI=1S/C14H21N5O3/c1-14(2,3)16-9(20)6-7-19-8-15-11-10(19)12(21)18(5)13(22)17(11)4/h8H,6-7H2,1-5H3,(H,16,20)
InChIKeyPGEZUTPHKAVJCZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP-0.26
Rot. Bonds3

About N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (PubChem CID 6458777) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
PubChem CID6458777
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC NameN-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCn1c(=O)c2c(ncn2CCC(=O)NC(C)(C)C)n(C)c1=O
InChIInChI=1S/C14H21N5O3/c1-14(2,3)16-9(20)6-7-19-8-15-11-10(19)12(21)18(5)13(22)17(11)4/h8H,6-7H2,1-5H3,(H,16,20)
InChIKeyPGEZUTPHKAVJCZ-UHFFFAOYSA-N
XLogP-0.26
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
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

1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide
CID 25487299
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46649191
N-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6494626
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)propanamide
CID 6494608
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 6494603
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18775835

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The IUPAC name of N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (CID 6458777) is N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.
What is the SMILES notation for N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The canonical SMILES for N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is Cn1c(=O)c2c(ncn2CCC(=O)NC(C)(C)C)n(C)c1=O.
What is the InChIKey of N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The InChIKey is PGEZUTPHKAVJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-14(2,3)16-9(20)6-7-19-8-15-11-10(19)12(21)18(5)13(22)17(11)4/h8H,6-7H2,1-5H3,(H,16,20).
What are the key properties of N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide has a molecular weight of 307.35 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is sourced from PubChem (CID 6458777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).