4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one

C12H19N5O — CID 65360969

IUPAC4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one
SMILESCc1nnc(N2CCCNC(=O)C2)c(CN)c1C
InChIInChI=1S/C12H19N5O/c1-8-9(2)15-16-12(10(8)6-13)17-5-3-4-14-11(18)7-17/h3-7,13H2,1-2H3,(H,14,18)
InChIKeyFHNSZVKIGUZIIW-UHFFFAOYSA-N
MW249.32 g/mol
LogP-0.12
Rot. Bonds2

About 4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one

4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one (PubChem CID 65360969) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one
PubChem CID65360969
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one
SMILESCc1nnc(N2CCCNC(=O)C2)c(CN)c1C
InChIInChI=1S/C12H19N5O/c1-8-9(2)15-16-12(10(8)6-13)17-5-3-4-14-11(18)7-17/h3-7,13H2,1-2H3,(H,14,18)
InChIKeyFHNSZVKIGUZIIW-UHFFFAOYSA-N
XLogP-0.12
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one (CID 65360969) is 4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one is Cc1nnc(N2CCCNC(=O)C2)c(CN)c1C.
What is the InChIKey of 4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one?
The InChIKey is FHNSZVKIGUZIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-8-9(2)15-16-12(10(8)6-13)17-5-3-4-14-11(18)7-17/h3-7,13H2,1-2H3,(H,14,18).
What are the key properties of 4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one?
4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one has a molecular weight of 249.32 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 65360969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).