1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one

C11H18N6O — CID 80655902

IUPAC1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one
SMILESCc1cc(NN)nc(CN2CCNC(=O)CC2)n1
InChIInChI=1S/C11H18N6O/c1-8-6-9(16-12)15-10(14-8)7-17-4-2-11(18)13-3-5-17/h6H,2-5,7,12H2,1H3,(H,13,18)(H,14,15,16)
InChIKeyUSBQFZNVWRPHLE-UHFFFAOYSA-N
MW250.31 g/mol
LogP-0.61
Rot. Bonds3

About 1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one

1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one (PubChem CID 80655902) has the molecular formula C11H18N6O and a molecular weight of 250.31 g/mol. Its IUPAC name is 1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one
PubChem CID80655902
Molecular FormulaC11H18N6O
Molecular Weight250.31 g/mol
Exact Mass250.15
IUPAC Name1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one
SMILESCc1cc(NN)nc(CN2CCNC(=O)CC2)n1
InChIInChI=1S/C11H18N6O/c1-8-6-9(16-12)15-10(14-8)7-17-4-2-11(18)13-3-5-17/h6H,2-5,7,12H2,1H3,(H,13,18)(H,14,15,16)
InChIKeyUSBQFZNVWRPHLE-UHFFFAOYSA-N
XLogP-0.61
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 5-0.61
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one (CID 80655902) is 1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one is Cc1cc(NN)nc(CN2CCNC(=O)CC2)n1.
What is the InChIKey of 1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is USBQFZNVWRPHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O/c1-8-6-9(16-12)15-10(14-8)7-17-4-2-11(18)13-3-5-17/h6H,2-5,7,12H2,1H3,(H,13,18)(H,14,15,16).
What are the key properties of 1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one?
1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 250.31 g/mol, XLogP of -0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 80655902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).