4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one

C12H16ClN3O — CID 137001460

IUPAC4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CC3CCCC(C3)C2)c1Cl
InChIInChI=1S/C12H16ClN3O/c13-10-11(14-7-15-12(10)17)16-5-8-2-1-3-9(4-8)6-16/h7-9H,1-6H2,(H,14,15,17)
InChIKeyOACDESSXUXJAAV-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.05
Rot. Bonds1

About 4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one

4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one (PubChem CID 137001460) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one
PubChem CID137001460
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CC3CCCC(C3)C2)c1Cl
InChIInChI=1S/C12H16ClN3O/c13-10-11(14-7-15-12(10)17)16-5-8-2-1-3-9(4-8)6-16/h7-9H,1-6H2,(H,14,15,17)
InChIKeyOACDESSXUXJAAV-UHFFFAOYSA-N
XLogP2.05
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one
CID 136979092
5-chloro-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 137008987
5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one
CID 136979809
5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136979644
5-chloro-4-(3-piperidin-1-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 137009591
5-chloro-4-(4-piperidin-1-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137009232
5-chloro-4-[(3R)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
CID 136879306
4-(3-acetylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136973289
4-(3-amino-4-methylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136978257
5-chloro-4-(3-ethoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136989959
4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 137012740
5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136989957

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one (CID 137001460) is 4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CC3CCCC(C3)C2)c1Cl.
What is the InChIKey of 4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is OACDESSXUXJAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-10-11(14-7-15-12(10)17)16-5-8-2-1-3-9(4-8)6-16/h7-9H,1-6H2,(H,14,15,17).
What are the key properties of 4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one?
4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 253.73 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 137001460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).