2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione

C11H12F2N2O2 — CID 11514253

IUPAC2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione
SMILESCCn1c(=O)cc2n(c1=O)CC=CCC2(F)F
InChIInChI=1S/C11H12F2N2O2/c1-2-14-9(16)7-8-11(12,13)5-3-4-6-15(8)10(14)17/h3-4,7H,2,5-6H2,1H3
InChIKeyKTTOBHLWIDKSRX-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.08
Rot. Bonds1

About 2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione

2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione (PubChem CID 11514253) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is 2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione.

Molecular Properties

Compound Name2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione
PubChem CID11514253
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione
SMILESCCn1c(=O)cc2n(c1=O)CC=CCC2(F)F
InChIInChI=1S/C11H12F2N2O2/c1-2-14-9(16)7-8-11(12,13)5-3-4-6-15(8)10(14)17/h3-4,7H,2,5-6H2,1H3
InChIKeyKTTOBHLWIDKSRX-UHFFFAOYSA-N
XLogP1.08
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(Heptafluoropropyl)-3methyluracil
CID 138756358
6-(3-amino-3-fluoropropyl)-3-propyl-1H-pyrimidine-2,4-dione
CID 67562026
3-Methyl-1-propyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 137454044
1,3-Dimethyl-6-propylpyrimidine-2,4(1H,3H)-dione
CID 15277330
3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione
CID 11550487
6-(1,1-difluorobut-3-enyl)-3-ethyl-1H-pyrimidine-2,4-dione
CID 11557671
6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione
CID 11558085
6-(1,1-Difluorobut-3-enyl)-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione
CID 11687646
6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione
CID 117063772
6-Propyl-3-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 122239163
6-(Propan-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 122239168
6-(2-Methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 122239169

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione?
The IUPAC name of 2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione (CID 11514253) is 2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione.
What is the SMILES notation for 2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione?
The canonical SMILES for 2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione is CCn1c(=O)cc2n(c1=O)CC=CCC2(F)F.
What is the InChIKey of 2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione?
The InChIKey is KTTOBHLWIDKSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c1-2-14-9(16)7-8-11(12,13)5-3-4-6-15(8)10(14)17/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione?
2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione has a molecular weight of 242.22 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione is sourced from PubChem (CID 11514253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).