3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one

C13H18ClN3O2 — CID 114582319

IUPAC3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one
SMILESCC(C(=O)N1CCCCCC1)n1cnc(Cl)cc1=O
InChIInChI=1S/C13H18ClN3O2/c1-10(17-9-15-11(14)8-12(17)18)13(19)16-6-4-2-3-5-7-16/h8-10H,2-7H2,1H3
InChIKeyYDJIQHLBKCASIN-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.86
Rot. Bonds2

About 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one

3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one (PubChem CID 114582319) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one.

Molecular Properties

Compound Name3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one
PubChem CID114582319
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one
SMILESCC(C(=O)N1CCCCCC1)n1cnc(Cl)cc1=O
InChIInChI=1S/C13H18ClN3O2/c1-10(17-9-15-11(14)8-12(17)18)13(19)16-6-4-2-3-5-7-16/h8-10H,2-7H2,1H3
InChIKeyYDJIQHLBKCASIN-UHFFFAOYSA-N
XLogP1.86
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-6-oxopyrimidin-1-yl)-N-cycloheptylacetamide
CID 113604199
6-Chloro-3-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrimidin-4-one
CID 113604205
3-[2-(Azepan-1-yl)-2-oxoethyl]-6-chloropyrimidin-4-one
CID 113604222
2-(4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide
CID 113604232
5-Amino-3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloropyrimidin-4-one
CID 113604272
3-[2-(Azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one
CID 114581817
3-[1-(Azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one
CID 114581880
2-(4-chloro-6-oxopyrimidin-1-yl)-N-methyl-N-propan-2-ylacetamide
CID 114582057
2-(4-chloro-6-oxopyrimidin-1-yl)-N,N-diethylpropanamide
CID 114582063
2-(4-chloro-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide
CID 114582097
2-(4-chloro-6-oxopyrimidin-1-yl)-N-cyclohexylpropanamide
CID 114582116
6-Chloro-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrimidin-4-one
CID 114582277

Frequently Asked Questions

What is the IUPAC name of 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one?
The IUPAC name of 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one (CID 114582319) is 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one.
What is the SMILES notation for 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one?
The canonical SMILES for 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one is CC(C(=O)N1CCCCCC1)n1cnc(Cl)cc1=O.
What is the InChIKey of 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one?
The InChIKey is YDJIQHLBKCASIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-10(17-9-15-11(14)8-12(17)18)13(19)16-6-4-2-3-5-7-16/h8-10H,2-7H2,1H3.
What are the key properties of 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one?
3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one has a molecular weight of 283.76 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one is sourced from PubChem (CID 114582319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).