[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

C22H27N5O5 — CID 46648698

IUPAC[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1
InChIInChI=1S/C22H27N5O5/c1-12-9-13(2)17(14(3)10-12)24-20(29)15(4)32-16(28)7-8-27-11-23-19-18(27)21(30)26(6)22(31)25(19)5/h9-11,15H,7-8H2,1-6H3,(H,24,29)
InChIKeyOBBVFAHJBZKJSC-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.32
Rot. Bonds6

About [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (PubChem CID 46648698) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
PubChem CID46648698
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1
InChIInChI=1S/C22H27N5O5/c1-12-9-13(2)17(14(3)10-12)24-20(29)15(4)32-16(28)7-8-27-11-23-19-18(27)21(30)26(6)22(31)25(19)5/h9-11,15H,7-8H2,1-6H3,(H,24,29)
InChIKeyOBBVFAHJBZKJSC-UHFFFAOYSA-N
XLogP1.32
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648826
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648789
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46649191
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46650759
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 7856321
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 40795310
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390284
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997778
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 25339691

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (CID 46648698) is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.
What is the SMILES notation for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The canonical SMILES for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is Cc1cc(C)c(NC(=O)C(C)OC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1.
What is the InChIKey of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The InChIKey is OBBVFAHJBZKJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-12-9-13(2)17(14(3)10-12)24-20(29)15(4)32-16(28)7-8-27-11-23-19-18(27)21(30)26(6)22(31)25(19)5/h9-11,15H,7-8H2,1-6H3,(H,24,29).
What are the key properties of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate has a molecular weight of 441.49 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is sourced from PubChem (CID 46648698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).