3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one

C10H11Cl2N3O2 — CID 114583208

IUPAC3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one
SMILESO=C1NCCCCC1n1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H11Cl2N3O2/c11-7-8(12)14-5-15(10(7)17)6-3-1-2-4-13-9(6)16/h5-6H,1-4H2,(H,13,16)
InChIKeyVPDWQRVAGRZJPR-UHFFFAOYSA-N
MW276.12 g/mol
LogP1.39
Rot. Bonds1

About 3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one

3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one (PubChem CID 114583208) has the molecular formula C10H11Cl2N3O2 and a molecular weight of 276.12 g/mol. Its IUPAC name is 3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one.

Molecular Properties

Compound Name3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one
PubChem CID114583208
Molecular FormulaC10H11Cl2N3O2
Molecular Weight276.12 g/mol
Exact Mass275.02
IUPAC Name3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one
SMILESO=C1NCCCCC1n1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H11Cl2N3O2/c11-7-8(12)14-5-15(10(7)17)6-3-1-2-4-13-9(6)16/h5-6H,1-4H2,(H,13,16)
InChIKeyVPDWQRVAGRZJPR-UHFFFAOYSA-N
XLogP1.39
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide
CID 113604326
2-(4,5-dichloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide
CID 113604350
N-cyclopentyl-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide
CID 113604357
2-(4,5-dichloro-6-oxopyrimidin-1-yl)-N-pentan-2-ylacetamide
CID 113604360
3-(4-Chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one
CID 114581909
3-(4-Chloro-6-oxopyrimidin-1-yl)azepan-2-one
CID 114582350
3-(5-Amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one
CID 114582780
N-cycloheptyl-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide
CID 114582914
2-(4,5-dichloro-6-oxopyrimidin-1-yl)-N-propylpropanamide
CID 114582928
N-butan-2-yl-2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanamide
CID 114582973
2-(4,5-dichloro-6-oxopyrimidin-1-yl)-N-propan-2-ylpropanamide
CID 114582976
N-cyclohexyl-2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanamide
CID 114582984

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one?
The IUPAC name of 3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one (CID 114583208) is 3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one.
What is the SMILES notation for 3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one?
The canonical SMILES for 3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one is O=C1NCCCCC1n1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one?
The InChIKey is VPDWQRVAGRZJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3O2/c11-7-8(12)14-5-15(10(7)17)6-3-1-2-4-13-9(6)16/h5-6H,1-4H2,(H,13,16).
What are the key properties of 3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one?
3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one has a molecular weight of 276.12 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dichloro-6-oxopyrimidin-1-yl)azepan-2-one is sourced from PubChem (CID 114583208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).