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

C13H15N5O3 — CID 30835629

IUPACN-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide
SMILESCCn1cc(C#N)c(=O)n(CC(=O)N(C)CCC#N)c1=O
InChIInChI=1S/C13H15N5O3/c1-3-17-8-10(7-15)12(20)18(13(17)21)9-11(19)16(2)6-4-5-14/h8H,3-4,6,9H2,1-2H3
InChIKeyDJTOGIHXLOAZGE-UHFFFAOYSA-N
MW289.30 g/mol
LogP-0.73
Rot. Bonds5

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

N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide (PubChem CID 30835629) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide
PubChem CID30835629
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide
SMILESCCn1cc(C#N)c(=O)n(CC(=O)N(C)CCC#N)c1=O
InChIInChI=1S/C13H15N5O3/c1-3-17-8-10(7-15)12(20)18(13(17)21)9-11(19)16(2)6-4-5-14/h8H,3-4,6,9H2,1-2H3
InChIKeyDJTOGIHXLOAZGE-UHFFFAOYSA-N
XLogP-0.73
TPSA111.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-Cyclopropyl-2,4-dioxo-3-propyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 2823226
1,3-Dimethyl-5-cyanouracil
CID 12205682
N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 55027845
3-(2,2-Difluoroethyl)-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 60306781
1-Ethyl-2,4-dioxo-3-(3,3,3-trifluoropropyl)pyrimidine-5-carbonitrile
CID 60459079
1-Tert-butyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 901781
1-(2-(5-cyano-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 1815358
N-butan-2-yl-N-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
CID 16231223
4-[Ethyl(2-methylpropyl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 40161118
1-Allyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 2763650
4-Amino-1,3-diethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 19837173
(Z)-2-cyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-propylprop-2-enamide
CID 21131417

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide (CID 30835629) is N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide is CCn1cc(C#N)c(=O)n(CC(=O)N(C)CCC#N)c1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide?
The InChIKey is DJTOGIHXLOAZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-3-17-8-10(7-15)12(20)18(13(17)21)9-11(19)16(2)6-4-5-14/h8H,3-4,6,9H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide?
N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide has a molecular weight of 289.30 g/mol, XLogP of -0.73, 5 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-methylacetamide is sourced from PubChem (CID 30835629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).