3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C17H28N4O2 — CID 58164565

IUPAC3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCC1=Nc2c(c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C)C1
InChIInChI=1S/C17H28N4O2/c1-6-13-11-14-15(18-13)20(5)17(23)21(16(14)22)10-8-7-9-12(2)19(3)4/h12H,6-11H2,1-5H3/t12-/m1/s1
InChIKeyLVMFFPXTOYRCME-GFCCVEGCSA-N
MW320.44 g/mol
LogP1.71
Rot. Bonds7

About 3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58164565) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58164565
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCC1=Nc2c(c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C)C1
InChIInChI=1S/C17H28N4O2/c1-6-13-11-14-15(18-13)20(5)17(23)21(16(14)22)10-8-7-9-12(2)19(3)4/h12H,6-11H2,1-5H3/t12-/m1/s1
InChIKeyLVMFFPXTOYRCME-GFCCVEGCSA-N
XLogP1.71
TPSA59.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58164565) is 3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCC1=Nc2c(c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C)C1.
What is the InChIKey of 3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is LVMFFPXTOYRCME-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-6-13-11-14-15(18-13)20(5)17(23)21(16(14)22)10-8-7-9-12(2)19(3)4/h12H,6-11H2,1-5H3/t12-/m1/s1.
What are the key properties of 3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 320.44 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-5-(dimethylamino)hexyl]-6-ethyl-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58164565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).