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

C9H14N4O2 — CID 79500875

IUPAC2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(N2CCCNCC2)=N1
InChIInChI=1S/C9H14N4O2/c14-7-6-8(15)12-9(11-7)13-4-1-2-10-3-5-13/h10H,1-6H2,(H,11,12,14,15)
InChIKeyWDJXFRRJVWMJMR-UHFFFAOYSA-N
MW210.24 g/mol
LogP-1.32
Rot. Bonds

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

2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione (PubChem CID 79500875) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione
PubChem CID79500875
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(N2CCCNCC2)=N1
InChIInChI=1S/C9H14N4O2/c14-7-6-8(15)12-9(11-7)13-4-1-2-10-3-5-13/h10H,1-6H2,(H,11,12,14,15)
InChIKeyWDJXFRRJVWMJMR-UHFFFAOYSA-N
XLogP-1.32
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-1.32
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

4,6(1H,5H)-Pyrimidinedione, 2-(hexahydro-1H-azepin-1-yl)-
CID 3045891
5-fluoro-2-piperazin-1-yl-1H-pyrimidine-4,6-dione
CID 80550518
2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione
CID 80550603
2-(4-methylpiperazin-1-yl)pyrimidine-4,6(1H,5H)-dione
CID 53215288
2-(4-ethylpiperazin-1-yl)pyrimidine-4,6(1H,5H)-dione
CID 53215289
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)-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
5-methyl-2-piperazin-1-yl-1H-pyrimidine-4,6-dione
CID 79502339
6-(1,4-Diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione
CID 79502643
2-(1,4-diazepan-1-yl)-5-propan-2-yl-1H-pyrimidine-4,6-dione
CID 79502926

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione (CID 79500875) is 2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione is O=C1CC(=O)NC(N2CCCNCC2)=N1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione?
The InChIKey is WDJXFRRJVWMJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c14-7-6-8(15)12-9(11-7)13-4-1-2-10-3-5-13/h10H,1-6H2,(H,11,12,14,15).
What are the key properties of 2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione?
2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione has a molecular weight of 210.24 g/mol, XLogP of -1.32, 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)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 79500875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).