4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

C9H11N3O — CID 163611236

IUPAC4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(N2CC2)c2c([nH]1)CCC2
InChIInChI=1S/C9H11N3O/c13-9-10-7-3-1-2-6(7)8(11-9)12-4-5-12/h1-5H2,(H,10,11,13)
InChIKeyHGCBVJCVCFPWDV-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.08
Rot. Bonds1

About 4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (PubChem CID 163611236) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
PubChem CID163611236
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(N2CC2)c2c([nH]1)CCC2
InChIInChI=1S/C9H11N3O/c13-9-10-7-3-1-2-6(7)8(11-9)12-4-5-12/h1-5H2,(H,10,11,13)
InChIKeyHGCBVJCVCFPWDV-UHFFFAOYSA-N
XLogP0.08
TPSA48.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.08
H-Bond Donors ≤ 51
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 4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (CID 163611236) is 4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is O=c1nc(N2CC2)c2c([nH]1)CCC2.
What is the InChIKey of 4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The InChIKey is HGCBVJCVCFPWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c13-9-10-7-3-1-2-6(7)8(11-9)12-4-5-12/h1-5H2,(H,10,11,13).
What are the key properties of 4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one has a molecular weight of 177.21 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aziridin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 163611236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).