3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile

C19H21N3O3 — CID 24600830

IUPAC3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCC(C)c1ccc(C(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)cc1
InChIInChI=1S/C19H21N3O3/c1-4-13(3)14-6-8-15(9-7-14)17(23)12-22-18(24)16(10-20)11-21(5-2)19(22)25/h6-9,11,13H,4-5,12H2,1-3H3
InChIKeyDPQYSQMFHXZPCC-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.30
Rot. Bonds6

About 3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile

3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 24600830) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID24600830
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCC(C)c1ccc(C(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)cc1
InChIInChI=1S/C19H21N3O3/c1-4-13(3)14-6-8-15(9-7-14)17(23)12-22-18(24)16(10-20)11-21(5-2)19(22)25/h6-9,11,13H,4-5,12H2,1-3H3
InChIKeyDPQYSQMFHXZPCC-UHFFFAOYSA-N
XLogP2.30
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 8981738
5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
CID 112508119
N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide
CID 17439527
N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
CID 87019238
4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile
CID 80581056
N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 39020433
2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 18227949
1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile
CID 99825417
1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 154774002
3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 24604351
1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 39020632
3-amino-1-(4-butan-2-ylphenyl)butan-1-one
CID 116915577

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (CID 24600830) is 3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is CCC(C)c1ccc(C(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)cc1.
What is the InChIKey of 3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is DPQYSQMFHXZPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-4-13(3)14-6-8-15(9-7-14)17(23)12-22-18(24)16(10-20)11-21(5-2)19(22)25/h6-9,11,13H,4-5,12H2,1-3H3.
What are the key properties of 3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 339.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 24600830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).