3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile

C15H13F2N3O3 — CID 24604351

IUPAC3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2ccccc2OC(F)F)c1=O
InChIInChI=1S/C15H13F2N3O3/c1-2-19-8-11(7-18)13(21)20(15(19)22)9-10-5-3-4-6-12(10)23-14(16)17/h3-6,8,14H,2,9H2,1H3
InChIKeyDIPLBUFKGWSSKD-UHFFFAOYSA-N
MW321.28 g/mol
LogP1.55
Rot. Bonds5

About 3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile

3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 24604351) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID24604351
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Name3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2ccccc2OC(F)F)c1=O
InChIInChI=1S/C15H13F2N3O3/c1-2-19-8-11(7-18)13(21)20(15(19)22)9-10-5-3-4-6-12(10)23-14(16)17/h3-6,8,14H,2,9H2,1H3
InChIKeyDIPLBUFKGWSSKD-UHFFFAOYSA-N
XLogP1.55
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[2-(2-methylphenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 17457547
1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 24619101
1-ethyl-3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 24600957
1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 60517415
1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 39536966
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 38876554
1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile
CID 167846730
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methyl-N-(1-phenylethyl)acetamide
CID 47017790
1-[(2-methoxyphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 82117381
1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 39020632
3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 24600830

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (CID 24604351) is 3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(Cc2ccccc2OC(F)F)c1=O.
What is the InChIKey of 3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is DIPLBUFKGWSSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c1-2-19-8-11(7-18)13(21)20(15(19)22)9-10-5-3-4-6-12(10)23-14(16)17/h3-6,8,14H,2,9H2,1H3.
What are the key properties of 3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 321.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 24604351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).