(4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine

C11H16N4O — CID 71002750

IUPAC(4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine
SMILESCCCCOc1ncnc2c(CN)c[nH]c12
InChIInChI=1S/C11H16N4O/c1-2-3-4-16-11-10-9(14-7-15-11)8(5-12)6-13-10/h6-7,13H,2-5,12H2,1H3
InChIKeySOJFCXGKQZFPFG-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.60
Rot. Bonds5

About (4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine

(4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine (PubChem CID 71002750) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is (4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine.

Molecular Properties

Compound Name(4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine
PubChem CID71002750
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name(4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine
SMILESCCCCOc1ncnc2c(CN)c[nH]c12
InChIInChI=1S/C11H16N4O/c1-2-3-4-16-11-10-9(14-7-15-11)8(5-12)6-13-10/h6-7,13H,2-5,12H2,1H3
InChIKeySOJFCXGKQZFPFG-UHFFFAOYSA-N
XLogP1.60
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
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 (4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine?
The IUPAC name of (4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine (CID 71002750) is (4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine.
What is the SMILES notation for (4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine?
The canonical SMILES for (4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine is CCCCOc1ncnc2c(CN)c[nH]c12.
What is the InChIKey of (4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine?
The InChIKey is SOJFCXGKQZFPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-2-3-4-16-11-10-9(14-7-15-11)8(5-12)6-13-10/h6-7,13H,2-5,12H2,1H3.
What are the key properties of (4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine?
(4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine has a molecular weight of 220.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methanamine is sourced from PubChem (CID 71002750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).