4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide

C14H15N5O2 — CID 87451483

IUPAC4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide
SMILESN#CCc1ccnc(NCCc2ccc([NH+]([O-])O)cc2)n1
InChIInChI=1S/C14H15N5O2/c15-8-5-12-7-10-17-14(18-12)16-9-6-11-1-3-13(4-2-11)19(20)21/h1-4,7,10,19-20H,5-6,9H2,(H,16,17,18)
InChIKeyAEAQVHIENVUETC-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.60
Rot. Bonds6

About 4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide

4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide (PubChem CID 87451483) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide
PubChem CID87451483
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide
SMILESN#CCc1ccnc(NCCc2ccc([NH+]([O-])O)cc2)n1
InChIInChI=1S/C14H15N5O2/c15-8-5-12-7-10-17-14(18-12)16-9-6-11-1-3-13(4-2-11)19(20)21/h1-4,7,10,19-20H,5-6,9H2,(H,16,17,18)
InChIKeyAEAQVHIENVUETC-UHFFFAOYSA-N
XLogP0.60
TPSA109.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide (CID 87451483) is 4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide is N#CCc1ccnc(NCCc2ccc([NH+]([O-])O)cc2)n1.
What is the InChIKey of 4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide?
The InChIKey is AEAQVHIENVUETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c15-8-5-12-7-10-17-14(18-12)16-9-6-11-1-3-13(4-2-11)19(20)21/h1-4,7,10,19-20H,5-6,9H2,(H,16,17,18).
What are the key properties of 4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide?
4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide has a molecular weight of 285.31 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(cyanomethyl)pyrimidin-2-yl]amino]ethyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 87451483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).