3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one

C13H18ClN3O2 — CID 114581817

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CC(=O)N1CCCCCC1
InChIInChI=1S/C13H18ClN3O2/c1-10-15-11(14)8-12(18)17(10)9-13(19)16-6-4-2-3-5-7-16/h8H,2-7,9H2,1H3
InChIKeyPAEJDYXSAUXNEG-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.61
Rot. Bonds2

About 3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one

3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one (PubChem CID 114581817) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one
PubChem CID114581817
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CC(=O)N1CCCCCC1
InChIInChI=1S/C13H18ClN3O2/c1-10-15-11(14)8-12(18)17(10)9-13(19)16-6-4-2-3-5-7-16/h8H,2-7,9H2,1H3
InChIKeyPAEJDYXSAUXNEG-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one
CID 129197975
3-[2-(Azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342719
2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 83819077
6-Chloro-2-methyl-3-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrimidin-4-one
CID 113604146
3-[2-(Azepan-1-yl)-2-oxoethyl]-6-chloropyrimidin-4-one
CID 113604222
2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-ethyl-N-methylacetamide
CID 113604619
2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N,N-diethylacetamide
CID 113604622
6-Chloro-2-methyl-3-octylpyrimidin-4-one
CID 114581605
6-Chloro-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidin-4-one
CID 114581608
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-cycloheptylacetamide
CID 114581619
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-methyl-N-propan-2-ylacetamide
CID 114581631
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N,N-diethylpropanamide
CID 114581636

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one (CID 114581817) is 3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CC(=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one?
The InChIKey is PAEJDYXSAUXNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-10-15-11(14)8-12(18)17(10)9-13(19)16-6-4-2-3-5-7-16/h8H,2-7,9H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one has a molecular weight of 283.76 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).