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

C13H19ClN4O2 — CID 114582751

IUPAC5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one
SMILESCC(C(=O)N1CCCCCC1)n1cnc(Cl)c(N)c1=O
InChIInChI=1S/C13H19ClN4O2/c1-9(12(19)17-6-4-2-3-5-7-17)18-8-16-11(14)10(15)13(18)20/h8-9H,2-7,15H2,1H3
InChIKeyKZYCYSGHOQRNKE-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.44
Rot. Bonds2

About 5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one

5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one (PubChem CID 114582751) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one
PubChem CID114582751
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Name5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one
SMILESCC(C(=O)N1CCCCCC1)n1cnc(Cl)c(N)c1=O
InChIInChI=1S/C13H19ClN4O2/c1-9(12(19)17-6-4-2-3-5-7-17)18-8-16-11(14)10(15)13(18)20/h8-9H,2-7,15H2,1H3
InChIKeyKZYCYSGHOQRNKE-UHFFFAOYSA-N
XLogP1.44
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Amino-6-chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885725
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N,N-diethylpropanamide
CID 113604252
5-Amino-6-chloro-3-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrimidin-4-one
CID 113604255
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-butylpropanamide
CID 113604264
5-Amino-3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloropyrimidin-4-one
CID 113604272
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-cyclopentylpropanamide
CID 113604279
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide
CID 113604291
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-3-ylacetamide
CID 113604293
5-Amino-6-chloro-3-decylpyrimidin-4-one
CID 113604298
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-2-ylacetamide
CID 113604300
3-[1-(Azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one
CID 114581880
3-[1-(Azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one
CID 114582319

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one?
The IUPAC name of 5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one (CID 114582751) is 5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one.
What is the SMILES notation for 5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one?
The canonical SMILES for 5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one is CC(C(=O)N1CCCCCC1)n1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one?
The InChIKey is KZYCYSGHOQRNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-9(12(19)17-6-4-2-3-5-7-17)18-8-16-11(14)10(15)13(18)20/h8-9H,2-7,15H2,1H3.
What are the key properties of 5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one?
5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one has a molecular weight of 298.77 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one is sourced from PubChem (CID 114582751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).