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

C11H14ClN3O2 — CID 114581909

IUPAC3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one
SMILESCc1nc(Cl)cc(=O)n1C1CCCCNC1=O
InChIInChI=1S/C11H14ClN3O2/c1-7-14-9(12)6-10(16)15(7)8-4-2-3-5-13-11(8)17/h6,8H,2-5H2,1H3,(H,13,17)
InChIKeyMILLDJMWEVJXFU-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.05
Rot. Bonds1

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

3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one (PubChem CID 114581909) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one.

Molecular Properties

Compound Name3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one
PubChem CID114581909
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one
SMILESCc1nc(Cl)cc(=O)n1C1CCCCNC1=O
InChIInChI=1S/C11H14ClN3O2/c1-7-14-9(12)6-10(16)15(7)8-4-2-3-5-13-11(8)17/h6,8H,2-5H2,1H3,(H,13,17)
InChIKeyMILLDJMWEVJXFU-UHFFFAOYSA-N
XLogP1.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-cyclopentylpropanamide
CID 113604170
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-pentan-3-ylacetamide
CID 113604185
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-cyclopentylacetamide
CID 113604189
2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-cyclopentylacetamide
CID 113604533
2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-pentan-2-ylacetamide
CID 113604534
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-cycloheptylacetamide
CID 114581619
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-propylpropanamide
CID 114581632
N-butan-2-yl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide
CID 114581678
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-propan-2-ylpropanamide
CID 114581681
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
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-cyclohexylacetamide
CID 114581783

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one?
The IUPAC name of 3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one (CID 114581909) is 3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one.
What is the SMILES notation for 3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one?
The canonical SMILES for 3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one is Cc1nc(Cl)cc(=O)n1C1CCCCNC1=O.
What is the InChIKey of 3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one?
The InChIKey is MILLDJMWEVJXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-7-14-9(12)6-10(16)15(7)8-4-2-3-5-13-11(8)17/h6,8H,2-5H2,1H3,(H,13,17).
What are the key properties of 3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one?
3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one has a molecular weight of 255.70 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one is sourced from PubChem (CID 114581909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).