1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone

C17H19N3O — CID 95820837

IUPAC1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2nc(C)cc(Cc3ccccc3)n2)C1
InChIInChI=1S/C17H19N3O/c1-12-8-16(9-14-6-4-3-5-7-14)19-17(18-12)15-10-20(11-15)13(2)21/h3-8,15H,9-11H2,1-2H3
InChIKeyQEHMXMYOFPVQJV-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.32
Rot. Bonds3

About 1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone

1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone (PubChem CID 95820837) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone
PubChem CID95820837
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2nc(C)cc(Cc3ccccc3)n2)C1
InChIInChI=1S/C17H19N3O/c1-12-8-16(9-14-6-4-3-5-7-14)19-17(18-12)15-10-20(11-15)13(2)21/h3-8,15H,9-11H2,1-2H3
InChIKeyQEHMXMYOFPVQJV-UHFFFAOYSA-N
XLogP2.32
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95829780
methyl 2-[4-[(2-cyclopentyl-6-methylpyrimidin-4-yl)methyl]phenyl]acetate
CID 118048444
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110269232
1-[3-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]ethanone
CID 110256190
1-[(3R)-3-[4-[(2-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
CID 95814073
1-[3-[4-(3,3-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azetidin-1-yl]ethanone
CID 95825544
1-[4-[(6-benzylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 95820834
[3-(4-benzyl-6-methyl-2-pyridinyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110253819
1-[3-[6-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 110254401
3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carboxylic acid
CID 91368528
1-[3-[4-[(2-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-methylpropan-1-one
CID 110252554
3-[2-[(3S)-1-acetylpiperidin-3-yl]-6-methylpyrimidin-4-yl]-N-(2-amino-2-oxoethyl)propanamide
CID 95827098

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone (CID 95820837) is 1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone is CC(=O)N1CC(c2nc(C)cc(Cc3ccccc3)n2)C1.
What is the InChIKey of 1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone?
The InChIKey is QEHMXMYOFPVQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12-8-16(9-14-6-4-3-5-7-14)19-17(18-12)15-10-20(11-15)13(2)21/h3-8,15H,9-11H2,1-2H3.
What are the key properties of 1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone?
1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone has a molecular weight of 281.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzyl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 95820837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).