2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione

C9H13FN4O2 — CID 80550603

IUPAC2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione
SMILESO=C1N=C(N2CCCNCC2)NC(=O)C1F
InChIInChI=1S/C9H13FN4O2/c10-6-7(15)12-9(13-8(6)16)14-4-1-2-11-3-5-14/h6,11H,1-5H2,(H,12,13,15,16)
InChIKeyDEIZNLYWCPWQQZ-UHFFFAOYSA-N
MW228.23 g/mol
LogP-1.37
Rot. Bonds

About 2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione

2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione (PubChem CID 80550603) has the molecular formula C9H13FN4O2 and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione
PubChem CID80550603
Molecular FormulaC9H13FN4O2
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Name2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione
SMILESO=C1N=C(N2CCCNCC2)NC(=O)C1F
InChIInChI=1S/C9H13FN4O2/c10-6-7(15)12-9(13-8(6)16)14-4-1-2-11-3-5-14/h6,11H,1-5H2,(H,12,13,15,16)
InChIKeyDEIZNLYWCPWQQZ-UHFFFAOYSA-N
XLogP-1.37
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-piperazin-1-yl-1H-pyrimidine-4,6-dione
CID 80550518
2-(1,4-diazepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione
CID 76998737
2-piperazin-1-yl-1H-pyrimidine-4,6-dione
CID 79500738
2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione
CID 79500875
2-(1,4-diazepan-1-yl)-5,5-dimethyl-1H-pyrimidine-4,6-dione
CID 79500955
2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione
CID 79500956
2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione
CID 83082820
1-(4,5-dihydro-1H-imidazol-2-yl)-1,4-diazepan-5-one
CID 133668052

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione (CID 80550603) is 2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione is O=C1N=C(N2CCCNCC2)NC(=O)C1F.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione?
The InChIKey is DEIZNLYWCPWQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O2/c10-6-7(15)12-9(13-8(6)16)14-4-1-2-11-3-5-14/h6,11H,1-5H2,(H,12,13,15,16).
What are the key properties of 2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione?
2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione has a molecular weight of 228.23 g/mol, XLogP of -1.37, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 80550603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).