6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione

C13H16F2N2O2 — CID 11558085

IUPAC6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione
SMILESC=CCc1c(C(F)(F)CC=C)[nH]c(=O)n(CC)c1=O
InChIInChI=1S/C13H16F2N2O2/c1-4-7-9-10(13(14,15)8-5-2)16-12(19)17(6-3)11(9)18/h4-5H,1-2,6-8H2,3H3,(H,16,19)
InChIKeyGFHHKTYISZKURQ-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.95
Rot. Bonds6

About 6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione

6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione (PubChem CID 11558085) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione
PubChem CID11558085
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione
SMILESC=CCc1c(C(F)(F)CC=C)[nH]c(=O)n(CC)c1=O
InChIInChI=1S/C13H16F2N2O2/c1-4-7-9-10(13(14,15)8-5-2)16-12(19)17(6-3)11(9)18/h4-5H,1-2,6-8H2,3H3,(H,16,19)
InChIKeyGFHHKTYISZKURQ-UHFFFAOYSA-N
XLogP1.95
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.95
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
Uracil, 3-allyl-5-butyl-6-methyl-
CID 3025436
pyrimidine-2,4(1H,3H)-dione, 5-ethyl-1-methyl-6-propyl-
CID 129939632
7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione
CID 46244969
7-butyl-8-(fluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione
CID 46244970
7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione
CID 46245054
6-(3-amino-3-fluoropropyl)-3-propyl-1H-pyrimidine-2,4-dione
CID 67562026
(Z)-3-[2,2-difluoroethyl-[5-methyl-2,6-dioxo-1,3-bis(prop-2-enyl)pyrimidin-4-yl]amino]-2-methylhept-2-enal
CID 144019687
Ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione
CID 145421570
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

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione (CID 11558085) is 6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione is C=CCc1c(C(F)(F)CC=C)[nH]c(=O)n(CC)c1=O.
What is the InChIKey of 6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione?
The InChIKey is GFHHKTYISZKURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-4-7-9-10(13(14,15)8-5-2)16-12(19)17(6-3)11(9)18/h4-5H,1-2,6-8H2,3H3,(H,16,19).
What are the key properties of 6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione?
6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione has a molecular weight of 270.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluorobut-3-enyl)-3-ethyl-5-prop-2-enyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11558085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).