7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione

C18H21N5O4 — CID 40687138

IUPAC7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)c1C
InChIInChI=1S/C18H21N5O4/c1-8-12(11(4)24)9(2)20-13(8)15(25)10(3)23-7-19-16-14(23)17(26)22(6)18(27)21(16)5/h7,10,20H,1-6H3/t10-/m1/s1
InChIKeyGBONKTKVNVGZSM-SNVBAGLBSA-N
MW371.40 g/mol
LogP1.03
Rot. Bonds4

About 7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione

7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 40687138) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID40687138
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)c1C
InChIInChI=1S/C18H21N5O4/c1-8-12(11(4)24)9(2)20-13(8)15(25)10(3)23-7-19-16-14(23)17(26)22(6)18(27)21(16)5/h7,10,20H,1-6H3/t10-/m1/s1
InChIKeyGBONKTKVNVGZSM-SNVBAGLBSA-N
XLogP1.03
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
CID 123768598
7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
CID 7856299
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 7856321
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)propanamide
CID 40661315
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237378
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide
CID 16534950
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17454283
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 51140042

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione (CID 40687138) is 7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)c1C.
What is the InChIKey of 7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is GBONKTKVNVGZSM-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-8-12(11(4)24)9(2)20-13(8)15(25)10(3)23-7-19-16-14(23)17(26)22(6)18(27)21(16)5/h7,10,20H,1-6H3/t10-/m1/s1.
What are the key properties of 7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione?
7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 371.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 40687138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).