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

C10H16N4O2 — CID 79500956

IUPAC2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione
SMILESCC1C(=O)N=C(N2CCCNCC2)NC1=O
InChIInChI=1S/C10H16N4O2/c1-7-8(15)12-10(13-9(7)16)14-5-2-3-11-4-6-14/h7,11H,2-6H2,1H3,(H,12,13,15,16)
InChIKeyLJYIFQRTMRBDGU-UHFFFAOYSA-N
MW224.26 g/mol
LogP-1.07
Rot. Bonds

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

2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione (PubChem CID 79500956) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione
PubChem CID79500956
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione
SMILESCC1C(=O)N=C(N2CCCNCC2)NC1=O
InChIInChI=1S/C10H16N4O2/c1-7-8(15)12-10(13-9(7)16)14-5-2-3-11-4-6-14/h7,11H,2-6H2,1H3,(H,12,13,15,16)
InChIKeyLJYIFQRTMRBDGU-UHFFFAOYSA-N
XLogP-1.07
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-1.07
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

2-(1,4-diazepan-1-yl)-5,5-dimethyl-1H-pyrimidine-4,6-dione
CID 79500955
3-methyl-1,5,9-triazacyclododecane-2,4-dione
CID 66730143
5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride
CID 166108978
(4Z)-4-benzylidene-2-piperazin-1-yl-1H-imidazol-5-one
CID 136619640
4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one
CID 114430958
2-piperazin-1-yl-4-(3H-thiophen-2-ylidene)-1H-imidazol-5-one
CID 162243328
1-(3-methyltriazol-4-yl)-1,4-diazepane
CID 114689941
2-(1,4-diazepan-1-yl)-1-methylbenzimidazole
CID 22636344
3-methyl-2-oxo-6-piperazin-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11218288
5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136958157
1-(5-methoxy-2-pyridinyl)-1,4-diazepane
CID 83848456
2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 63556237

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione (CID 79500956) is 2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione is CC1C(=O)N=C(N2CCCNCC2)NC1=O.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione?
The InChIKey is LJYIFQRTMRBDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-7-8(15)12-10(13-9(7)16)14-5-2-3-11-4-6-14/h7,11H,2-6H2,1H3,(H,12,13,15,16).
What are the key properties of 2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione?
2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione has a molecular weight of 224.26 g/mol, XLogP of -1.07, 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-methyl-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 79500956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).