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

C14H20ClN3O2 — CID 114581880

IUPAC3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1C(C)C(=O)N1CCCCCC1
InChIInChI=1S/C14H20ClN3O2/c1-10(14(20)17-7-5-3-4-6-8-17)18-11(2)16-12(15)9-13(18)19/h9-10H,3-8H2,1-2H3
InChIKeyVFAQKMVTQAGJOH-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.17
Rot. Bonds2

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

3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one (PubChem CID 114581880) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one
PubChem CID114581880
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1C(C)C(=O)N1CCCCCC1
InChIInChI=1S/C14H20ClN3O2/c1-10(14(20)17-7-5-3-4-6-8-17)18-11(2)16-12(15)9-13(18)19/h9-10H,3-8H2,1-2H3
InChIKeyVFAQKMVTQAGJOH-UHFFFAOYSA-N
XLogP2.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-2-methyl-3-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrimidin-4-one
CID 113604146
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-cyclopropyl-N-ethylacetamide
CID 113604157
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-cyclopentylpropanamide
CID 113604170
3-[2-(Azepan-1-yl)-2-oxoethyl]-6-chloropyrimidin-4-one
CID 113604222
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
6-Chloro-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)pyrimidin-4-one
CID 114581659
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide
CID 114581671
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-cyclohexylpropanamide
CID 114581689
N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide
CID 114581719
6-Chloro-3-cycloheptyl-2-methylpyrimidin-4-one
CID 114581752

Frequently Asked Questions

What is the IUPAC name of 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one?
The IUPAC name of 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one (CID 114581880) is 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1C(C)C(=O)N1CCCCCC1.
What is the InChIKey of 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one?
The InChIKey is VFAQKMVTQAGJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-10(14(20)17-7-5-3-4-6-8-17)18-11(2)16-12(15)9-13(18)19/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one?
3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloro-2-methylpyrimidin-4-one has a molecular weight of 297.79 g/mol, XLogP of 2.17, 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-chloro-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).