4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one

C13H20N4O — CID 80635888

IUPAC4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one
SMILESCNCc1cnc(N2CCCNC(=O)C2)c(C)c1
InChIInChI=1S/C13H20N4O/c1-10-6-11(7-14-2)8-16-13(10)17-5-3-4-15-12(18)9-17/h6,8,14H,3-5,7,9H2,1-2H3,(H,15,18)
InChIKeyACKFMHHNCMPKPU-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.44
Rot. Bonds3

About 4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one

4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one (PubChem CID 80635888) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one
PubChem CID80635888
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one
SMILESCNCc1cnc(N2CCCNC(=O)C2)c(C)c1
InChIInChI=1S/C13H20N4O/c1-10-6-11(7-14-2)8-16-13(10)17-5-3-4-15-12(18)9-17/h6,8,14H,3-5,7,9H2,1-2H3,(H,15,18)
InChIKeyACKFMHHNCMPKPU-UHFFFAOYSA-N
XLogP0.44
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[(tert-butylamino)methyl]-3-methyl-2-pyridinyl]piperazin-2-one
CID 80628801
N-methyl-1-[5-methyl-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-pyridinyl]methanamine
CID 80637891
1-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80635442
1-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]pyrrolidine-3,4-diol
CID 106670475
4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80843367
4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione
CID 80629400
4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one
CID 80635959
1-[6-(2,2-dimethylmorpholin-4-yl)-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80630258
N-[(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)methyl]propan-1-amine
CID 80629075
4-[4-(hydroxymethyl)-2-methylphenyl]-1,4-diazepan-2-one
CID 65366620
1-[6-(4-ethyl-3-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80635594
4-[5-[(2-methylpropylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one
CID 80635677

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one (CID 80635888) is 4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one is CNCc1cnc(N2CCCNC(=O)C2)c(C)c1.
What is the InChIKey of 4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one?
The InChIKey is ACKFMHHNCMPKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10-6-11(7-14-2)8-16-13(10)17-5-3-4-15-12(18)9-17/h6,8,14H,3-5,7,9H2,1-2H3,(H,15,18).
What are the key properties of 4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one?
4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one has a molecular weight of 248.33 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-1,4-diazepan-2-one is sourced from PubChem (CID 80635888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).