2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C11H17N5O — CID 137066531

IUPAC2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCNCc1c[nH]c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C11H17N5O/c1-2-3-4-13-5-7-6-14-9-8(7)10(17)16-11(12)15-9/h6,13H,2-5H2,1H3,(H4,12,14,15,16,17)
InChIKeyQTUKEYORKMKFGQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.72
Rot. Bonds5

About 2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137066531) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137066531
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCNCc1c[nH]c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C11H17N5O/c1-2-3-4-13-5-7-6-14-9-8(7)10(17)16-11(12)15-9/h6,13H,2-5H2,1H3,(H4,12,14,15,16,17)
InChIKeyQTUKEYORKMKFGQ-UHFFFAOYSA-N
XLogP0.72
TPSA99.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 137066531) is 2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is CCCCNCc1c[nH]c2nc(N)[nH]c(=O)c12.
What is the InChIKey of 2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is QTUKEYORKMKFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-2-3-4-13-5-7-6-14-9-8(7)10(17)16-11(12)15-9/h6,13H,2-5H2,1H3,(H4,12,14,15,16,17).
What are the key properties of 2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 235.29 g/mol, XLogP of 0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137066531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).