1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one

C13H18N4O2 — CID 81241104

IUPAC1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
SMILESCNc1cc(C)ncc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C13H18N4O2/c1-9-7-11(14-2)10(8-16-9)13(19)17-5-3-12(18)15-4-6-17/h7-8H,3-6H2,1-2H3,(H,14,16)(H,15,18)
InChIKeyXJPHNCAKIXFCJS-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.39
Rot. Bonds2

About 1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one

1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one (PubChem CID 81241104) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
PubChem CID81241104
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
SMILESCNc1cc(C)ncc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C13H18N4O2/c1-9-7-11(14-2)10(8-16-9)13(19)17-5-3-12(18)15-4-6-17/h7-8H,3-6H2,1-2H3,(H,14,16)(H,15,18)
InChIKeyXJPHNCAKIXFCJS-UHFFFAOYSA-N
XLogP0.39
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one (CID 81241104) is 1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one is CNc1cc(C)ncc1C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one?
The InChIKey is XJPHNCAKIXFCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-9-7-11(14-2)10(8-16-9)13(19)17-5-3-12(18)15-4-6-17/h7-8H,3-6H2,1-2H3,(H,14,16)(H,15,18).
What are the key properties of 1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one?
1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one has a molecular weight of 262.31 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 81241104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).