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

C17H29N5O2 — CID 58164567

IUPAC3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCNCC1=Nc2c(c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C)C1
InChIInChI=1S/C17H29N5O2/c1-12(20(3)4)8-6-7-9-22-16(23)14-10-13(11-18-2)19-15(14)21(5)17(22)24/h12,18H,6-11H2,1-5H3/t12-/m1/s1
InChIKeyHBGUMABZSJVEDQ-GFCCVEGCSA-N
MW335.45 g/mol
LogP0.52
Rot. Bonds8

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

3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58164567) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58164567
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCNCC1=Nc2c(c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C)C1
InChIInChI=1S/C17H29N5O2/c1-12(20(3)4)8-6-7-9-22-16(23)14-10-13(11-18-2)19-15(14)21(5)17(22)24/h12,18H,6-11H2,1-5H3/t12-/m1/s1
InChIKeyHBGUMABZSJVEDQ-GFCCVEGCSA-N
XLogP0.52
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58164567) is 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CNCC1=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]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is HBGUMABZSJVEDQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-12(20(3)4)8-6-7-9-22-16(23)14-10-13(11-18-2)19-15(14)21(5)17(22)24/h12,18H,6-11H2,1-5H3/t12-/m1/s1.
What are the key properties of 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 335.45 g/mol, XLogP of 0.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-6-(methylaminomethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58164567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).