3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione

C11H12F2N2O2 — CID 11550487

IUPAC3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione
SMILESCCn1c(=O)[nH]c2c(c1=O)CC=CCC2(F)F
InChIInChI=1S/C11H12F2N2O2/c1-2-15-9(16)7-5-3-4-6-11(12,13)8(7)14-10(15)17/h3-4H,2,5-6H2,1H3,(H,14,17)
InChIKeyMYYLKBYRZKXFPT-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.15
Rot. Bonds1

About 3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione

3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione (PubChem CID 11550487) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is 3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione
PubChem CID11550487
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione
SMILESCCn1c(=O)[nH]c2c(c1=O)CC=CCC2(F)F
InChIInChI=1S/C11H12F2N2O2/c1-2-15-9(16)7-5-3-4-6-11(12,13)8(7)14-10(15)17/h3-4H,2,5-6H2,1H3,(H,14,17)
InChIKeyMYYLKBYRZKXFPT-UHFFFAOYSA-N
XLogP1.15
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Uracil, 5-allyl-3,6-dimethyl-
CID 3021699
7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione
CID 46244969
7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione
CID 46245054
1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione
CID 155729290
1-[[2-Fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
CID 156801042
2-Ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione
CID 11514253
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-Propyl-3-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 122239163
6-Cyclopropyl-3-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 122239165
6-(Propan-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 122239168

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione (CID 11550487) is 3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione is CCn1c(=O)[nH]c2c(c1=O)CC=CCC2(F)F.
What is the InChIKey of 3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione?
The InChIKey is MYYLKBYRZKXFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c1-2-15-9(16)7-5-3-4-6-11(12,13)8(7)14-10(15)17/h3-4H,2,5-6H2,1H3,(H,14,17).
What are the key properties of 3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione?
3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione has a molecular weight of 242.22 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9,9-difluoro-5,8-dihydro-1H-cyclohepta[d]pyrimidine-2,4-dione is sourced from PubChem (CID 11550487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).