azocan-1-yl-(5-chloropyrimidin-4-yl)methanone

C12H16ClN3O — CID 71924282

IUPACazocan-1-yl-(5-chloropyrimidin-4-yl)methanone
SMILESO=C(c1ncncc1Cl)N1CCCCCCC1
InChIInChI=1S/C12H16ClN3O/c13-10-8-14-9-15-11(10)12(17)16-6-4-2-1-3-5-7-16/h8-9H,1-7H2
InChIKeyYPVZPHZXVIYHGS-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.54
Rot. Bonds1

About azocan-1-yl-(5-chloropyrimidin-4-yl)methanone

azocan-1-yl-(5-chloropyrimidin-4-yl)methanone (PubChem CID 71924282) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is azocan-1-yl-(5-chloropyrimidin-4-yl)methanone.

Molecular Properties

Compound Nameazocan-1-yl-(5-chloropyrimidin-4-yl)methanone
PubChem CID71924282
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Nameazocan-1-yl-(5-chloropyrimidin-4-yl)methanone
SMILESO=C(c1ncncc1Cl)N1CCCCCCC1
InChIInChI=1S/C12H16ClN3O/c13-10-8-14-9-15-11(10)12(17)16-6-4-2-1-3-5-7-16/h8-9H,1-7H2
InChIKeyYPVZPHZXVIYHGS-UHFFFAOYSA-N
XLogP2.54
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-(5-chloropyrimidin-4-yl)methanone?
The IUPAC name of azocan-1-yl-(5-chloropyrimidin-4-yl)methanone (CID 71924282) is azocan-1-yl-(5-chloropyrimidin-4-yl)methanone.
What is the SMILES notation for azocan-1-yl-(5-chloropyrimidin-4-yl)methanone?
The canonical SMILES for azocan-1-yl-(5-chloropyrimidin-4-yl)methanone is O=C(c1ncncc1Cl)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-(5-chloropyrimidin-4-yl)methanone?
The InChIKey is YPVZPHZXVIYHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-10-8-14-9-15-11(10)12(17)16-6-4-2-1-3-5-7-16/h8-9H,1-7H2.
What are the key properties of azocan-1-yl-(5-chloropyrimidin-4-yl)methanone?
azocan-1-yl-(5-chloropyrimidin-4-yl)methanone has a molecular weight of 253.73 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-(5-chloropyrimidin-4-yl)methanone is sourced from PubChem (CID 71924282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).