N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide

C20H21N5O3 — CID 39020433

IUPACN-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide
SMILESCCn1cc(C#N)c(=O)n(CC(=O)N(CCC#N)c2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C20H21N5O3/c1-4-23-12-16(11-22)19(27)25(20(23)28)13-18(26)24(7-5-6-21)17-9-14(2)8-15(3)10-17/h8-10,12H,4-5,7,13H2,1-3H3
InChIKeyBCQPKZFBNONRFK-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.47
Rot. Bonds6

About N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide

N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide (PubChem CID 39020433) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide
PubChem CID39020433
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC NameN-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide
SMILESCCn1cc(C#N)c(=O)n(CC(=O)N(CCC#N)c2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C20H21N5O3/c1-4-23-12-16(11-22)19(27)25(20(23)28)13-18(26)24(7-5-6-21)17-9-14(2)8-15(3)10-17/h8-10,12H,4-5,7,13H2,1-3H3
InChIKeyBCQPKZFBNONRFK-UHFFFAOYSA-N
XLogP1.47
TPSA111.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 2393435
2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 63679867
2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methyl-N-(1-phenylethyl)acetamide
CID 47017790
N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide
CID 17439527
N-(2-cyanoethyl)-2-(2,6-dimethylmorpholin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 51173567
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 55432605
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 38934639
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
CID 43034467
3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 24600830
4-O-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851593
N-(2-cyanoethyl)-2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(3,4-dimethylphenyl)acetamide
CID 38980480
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 16569816

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide (CID 39020433) is N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide is CCn1cc(C#N)c(=O)n(CC(=O)N(CCC#N)c2cc(C)cc(C)c2)c1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is BCQPKZFBNONRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-4-23-12-16(11-22)19(27)25(20(23)28)13-18(26)24(7-5-6-21)17-9-14(2)8-15(3)10-17/h8-10,12H,4-5,7,13H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide?
N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 379.42 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 39020433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).