1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione

C13H18N4O2 — CID 80654260

IUPAC1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione
SMILESCNc1cc(C)nc(CN2C(=O)CCCCC2=O)n1
InChIInChI=1S/C13H18N4O2/c1-9-7-10(14-2)16-11(15-9)8-17-12(18)5-3-4-6-13(17)19/h7H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyIZPPABJKXWOQEH-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.26
Rot. Bonds3

About 1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione

1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione (PubChem CID 80654260) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione
PubChem CID80654260
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione
SMILESCNc1cc(C)nc(CN2C(=O)CCCCC2=O)n1
InChIInChI=1S/C13H18N4O2/c1-9-7-10(14-2)16-11(15-9)8-17-12(18)5-3-4-6-13(17)19/h7H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyIZPPABJKXWOQEH-UHFFFAOYSA-N
XLogP1.26
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 80653964
1-[(4-amino-6-methylpyrimidin-2-yl)methyl]piperidine-2,6-dione
CID 80654500
1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]piperidine-2,6-dione
CID 80664015
1-ethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]piperazine-2,5-dione
CID 80655063
4,6-dimethyl-1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]pyrimidin-2-one
CID 80654493
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N,6-dimethylpyrimidin-4-amine
CID 103538650
1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one
CID 80663824
4-methyl-1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]pyridin-2-one
CID 80654427
4,5-dimethyl-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-1,3-thiazol-2-one
CID 80654666
2-ethyl-N,6-dimethylpyrimidin-4-amine
CID 62192654
3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-1-propylpyrimidine-2,4-dione
CID 80664634
N,3-dimethyl-1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]pyrrolidine-3-carboxamide
CID 106321575

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione?
The IUPAC name of 1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione (CID 80654260) is 1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione.
What is the SMILES notation for 1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione?
The canonical SMILES for 1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione is CNc1cc(C)nc(CN2C(=O)CCCCC2=O)n1.
What is the InChIKey of 1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione?
The InChIKey is IZPPABJKXWOQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-9-7-10(14-2)16-11(15-9)8-17-12(18)5-3-4-6-13(17)19/h7H,3-6,8H2,1-2H3,(H,14,15,16).
What are the key properties of 1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione?
1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione has a molecular weight of 262.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione is sourced from PubChem (CID 80654260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).