3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one

C10H12ClN3O2 — CID 114582350

IUPAC3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one
SMILESO=C1NCCCCC1n1cnc(Cl)cc1=O
InChIInChI=1S/C10H12ClN3O2/c11-8-5-9(15)14(6-13-8)7-3-1-2-4-12-10(7)16/h5-7H,1-4H2,(H,12,16)
InChIKeyNFJNGPMZBVLUEG-UHFFFAOYSA-N
MW241.68 g/mol
LogP0.74
Rot. Bonds1

About 3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one

3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one (PubChem CID 114582350) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is 3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one.

Molecular Properties

Compound Name3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one
PubChem CID114582350
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one
SMILESO=C1NCCCCC1n1cnc(Cl)cc1=O
InChIInChI=1S/C10H12ClN3O2/c11-8-5-9(15)14(6-13-8)7-3-1-2-4-12-10(7)16/h5-7H,1-4H2,(H,12,16)
InChIKeyNFJNGPMZBVLUEG-UHFFFAOYSA-N
XLogP0.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-6-oxopyrimidin-1-yl)-N-cycloheptylacetamide
CID 113604199
2-(4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide
CID 113604232
3-(4-Chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one
CID 114581909
2-(4-chloro-6-oxopyrimidin-1-yl)-N-propylpropanamide
CID 114582059
2-(4-chloro-6-oxopyrimidin-1-yl)-N-propan-2-ylpropanamide
CID 114582109
2-(4-chloro-6-oxopyrimidin-1-yl)-N-cyclohexylpropanamide
CID 114582116
N-butyl-2-(4-chloro-6-oxopyrimidin-1-yl)propanamide
CID 114582150
2-(4-chloro-6-oxopyrimidin-1-yl)-N-cyclohexylacetamide
CID 114582212
2-(4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide
CID 114582254
2-(4-chloro-6-oxopyrimidin-1-yl)-N-cyclopentylpropanamide
CID 114582279
2-(4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide
CID 114582291
3-[1-(Azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one
CID 114582319

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one?
The IUPAC name of 3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one (CID 114582350) is 3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one.
What is the SMILES notation for 3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one?
The canonical SMILES for 3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one is O=C1NCCCCC1n1cnc(Cl)cc1=O.
What is the InChIKey of 3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one?
The InChIKey is NFJNGPMZBVLUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c11-8-5-9(15)14(6-13-8)7-3-1-2-4-12-10(7)16/h5-7H,1-4H2,(H,12,16).
What are the key properties of 3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one?
3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one has a molecular weight of 241.68 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6-oxopyrimidin-1-yl)azepan-2-one is sourced from PubChem (CID 114582350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).