5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one

C9H13BrN4O — CID 136958157

IUPAC5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCNCC2)c1Br
InChIInChI=1S/C9H13BrN4O/c10-7-8(12-6-13-9(7)15)14-4-1-2-11-3-5-14/h6,11H,1-5H2,(H,12,13,15)
InChIKeyVCACEQJXGVLOTL-UHFFFAOYSA-N
MW273.13 g/mol
LogP0.33
Rot. Bonds1

About 5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one

5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one (PubChem CID 136958157) has the molecular formula C9H13BrN4O and a molecular weight of 273.13 g/mol. Its IUPAC name is 5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
PubChem CID136958157
Molecular FormulaC9H13BrN4O
Molecular Weight273.13 g/mol
Exact Mass272.03
IUPAC Name5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCNCC2)c1Br
InChIInChI=1S/C9H13BrN4O/c10-7-8(12-6-13-9(7)15)14-4-1-2-11-3-5-14/h6,11H,1-5H2,(H,12,13,15)
InChIKeyVCACEQJXGVLOTL-UHFFFAOYSA-N
XLogP0.33
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one (CID 136958157) is 5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCNCC2)c1Br.
What is the InChIKey of 5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The InChIKey is VCACEQJXGVLOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O/c10-7-8(12-6-13-9(7)15)14-4-1-2-11-3-5-14/h6,11H,1-5H2,(H,12,13,15).
What are the key properties of 5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one has a molecular weight of 273.13 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136958157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).