4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide

C21H25N5O4 — CID 25487299

IUPAC4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide
SMILESCn1c(=O)c2c(ncn2CCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C21H25N5O4/c1-21(2,3)14-8-6-13(7-9-14)18(28)23-15(27)10-11-26-12-22-17-16(26)19(29)25(5)20(30)24(17)4/h6-9,12H,10-11H2,1-5H3,(H,23,27,28)
InChIKeyPMDURDHEJBNMAY-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.08
Rot. Bonds4

About 4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide

4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide (PubChem CID 25487299) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide
PubChem CID25487299
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide
SMILESCn1c(=O)c2c(ncn2CCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C21H25N5O4/c1-21(2,3)14-8-6-13(7-9-14)18(28)23-15(27)10-11-26-12-22-17-16(26)19(29)25(5)20(30)24(17)4/h6-9,12H,10-11H2,1-5H3,(H,23,27,28)
InChIKeyPMDURDHEJBNMAY-UHFFFAOYSA-N
XLogP1.08
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6458777
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525697
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
(4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3887278
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)propanamide
CID 6494608
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
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-diphenylpropyl)acetamide;methane
CID 161164511
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide (CID 25487299) is 4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide is Cn1c(=O)c2c(ncn2CCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)n(C)c1=O.
What is the InChIKey of 4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide?
The InChIKey is PMDURDHEJBNMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-21(2,3)14-8-6-13(7-9-14)18(28)23-15(27)10-11-26-12-22-17-16(26)19(29)25(5)20(30)24(17)4/h6-9,12H,10-11H2,1-5H3,(H,23,27,28).
What are the key properties of 4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide?
4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide has a molecular weight of 411.46 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide is sourced from PubChem (CID 25487299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).