4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile

C9H12N4O2 — CID 11287240

IUPAC4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile
SMILESCOc1nc(N)cc(OCCCC#N)n1
InChIInChI=1S/C9H12N4O2/c1-14-9-12-7(11)6-8(13-9)15-5-3-2-4-10/h6H,2-3,5H2,1H3,(H2,11,12,13)
InChIKeyJGKLPNOTWLWDQP-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.75
Rot. Bonds5

About 4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile

4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile (PubChem CID 11287240) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile.

Molecular Properties

Compound Name4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile
PubChem CID11287240
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile
SMILESCOc1nc(N)cc(OCCCC#N)n1
InChIInChI=1S/C9H12N4O2/c1-14-9-12-7(11)6-8(13-9)15-5-3-2-4-10/h6H,2-3,5H2,1H3,(H2,11,12,13)
InChIKeyJGKLPNOTWLWDQP-UHFFFAOYSA-N
XLogP0.75
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
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 4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile?
The IUPAC name of 4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile (CID 11287240) is 4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile.
What is the SMILES notation for 4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile?
The canonical SMILES for 4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile is COc1nc(N)cc(OCCCC#N)n1.
What is the InChIKey of 4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile?
The InChIKey is JGKLPNOTWLWDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-14-9-12-7(11)6-8(13-9)15-5-3-2-4-10/h6H,2-3,5H2,1H3,(H2,11,12,13).
What are the key properties of 4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile?
4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile has a molecular weight of 208.22 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-methoxypyrimidin-4-yl)oxybutanenitrile is sourced from PubChem (CID 11287240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).