aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone

C9H11N3O — CID 131154697

IUPACaziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncncc1C(=O)N1CC1
InChIInChI=1S/C9H11N3O/c1-2-8-7(5-10-6-11-8)9(13)12-3-4-12/h5-6H,2-4H2,1H3
InChIKeyOZCFLNIRNRTCSK-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.49
Rot. Bonds2

About aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone

aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone (PubChem CID 131154697) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Nameaziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone
PubChem CID131154697
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Nameaziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncncc1C(=O)N1CC1
InChIInChI=1S/C9H11N3O/c1-2-8-7(5-10-6-11-8)9(13)12-3-4-12/h5-6H,2-4H2,1H3
InChIKeyOZCFLNIRNRTCSK-UHFFFAOYSA-N
XLogP0.49
TPSA45.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone?
The IUPAC name of aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone (CID 131154697) is aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone.
What is the SMILES notation for aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone?
The canonical SMILES for aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone is CCc1ncncc1C(=O)N1CC1.
What is the InChIKey of aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone?
The InChIKey is OZCFLNIRNRTCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-2-8-7(5-10-6-11-8)9(13)12-3-4-12/h5-6H,2-4H2,1H3.
What are the key properties of aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone?
aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone has a molecular weight of 177.21 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 131154697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).