1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one

C13H22N6O — CID 80964373

IUPAC1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCC(C)(C)c1nc(NN)cc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C13H22N6O/c1-13(2,3)12-16-9(18-14)8-10(17-12)19-6-4-11(20)15-5-7-19/h8H,4-7,14H2,1-3H3,(H,15,20)(H,16,17,18)
InChIKeyJOYGYVPCXHYIDC-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.39
Rot. Bonds2

About 1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one

1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one (PubChem CID 80964373) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one
PubChem CID80964373
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCC(C)(C)c1nc(NN)cc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C13H22N6O/c1-13(2,3)12-16-9(18-14)8-10(17-12)19-6-4-11(20)15-5-7-19/h8H,4-7,14H2,1-3H3,(H,15,20)(H,16,17,18)
InChIKeyJOYGYVPCXHYIDC-UHFFFAOYSA-N
XLogP0.39
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6-hydrazinyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one
CID 80946966
[2-tert-butyl-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-4-yl]hydrazine
CID 80968402
4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
CID 80959348
1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 80957470
1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one
CID 80830734
4-(6-hydrazinyl-2-propylpyrimidin-4-yl)piperazin-2-one
CID 80947659
1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-4-methylpiperidin-3-ol
CID 102971936
[2-tert-butyl-6-(2-methyl-1,4-oxazepan-4-yl)pyrimidin-4-yl]hydrazine
CID 80965044
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one
CID 137009553
1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one
CID 80655902
(2-hydrazinyl-6-piperazin-1-ylpyrimidin-4-yl)hydrazine
CID 23198073
4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80931065

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one (CID 80964373) is 1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one is CC(C)(C)c1nc(NN)cc(N2CCNC(=O)CC2)n1.
What is the InChIKey of 1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one?
The InChIKey is JOYGYVPCXHYIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O/c1-13(2,3)12-16-9(18-14)8-10(17-12)19-6-4-11(20)15-5-7-19/h8H,4-7,14H2,1-3H3,(H,15,20)(H,16,17,18).
What are the key properties of 1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one?
1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one has a molecular weight of 278.36 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 80964373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).