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

C13H18N4O3 — CID 18228312

IUPACN-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
SMILESCCCCNC(=O)Cn1c(=O)c(C#N)cn(CC)c1=O
InChIInChI=1S/C13H18N4O3/c1-3-5-6-15-11(18)9-17-12(19)10(7-14)8-16(4-2)13(17)20/h8H,3-6,9H2,1-2H3,(H,15,18)
InChIKeyNGUAEHORJPUGKU-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.18
Rot. Bonds6

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

N-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide (PubChem CID 18228312) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
PubChem CID18228312
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC NameN-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
SMILESCCCCNC(=O)Cn1c(=O)c(C#N)cn(CC)c1=O
InChIInChI=1S/C13H18N4O3/c1-3-5-6-15-11(18)9-17-12(19)10(7-14)8-16(4-2)13(17)20/h8H,3-6,9H2,1-2H3,(H,15,18)
InChIKeyNGUAEHORJPUGKU-UHFFFAOYSA-N
XLogP-0.18
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-cyano-N-hexyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 71654963
1,3-Dimethyl-2,4-dioxo-6-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrimidine-5-carbonitrile
CID 45803603
1,3-Dimethyl-2,4-dioxo-6-[(2-oxo-2-piperidin-1-ylethyl)amino]pyrimidine-5-carbonitrile
CID 56796800
N-(2-Aminoethyl)-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide
CID 4264356
N-(2-diethylaminoethyl)-1-methyl-2,4-dioxo-pyrimidine-5-carboxamide
CID 176468645
N-methyl(1-thyminyl)acetamide
CID 60051046
3,6-Dihydro-5-methyl-2,6-dioxo-1(2H)-pyrimidinepropanenitrile
CID 91277717
a-Putrescinylthymine
CID 129679297
1-[2-(3-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylpyrimidine-2,4(1H,3H)-dione
CID 56705900
4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 95973287
N-[3-(methylamino)propyl](1-thyminyl)acetamide hydrochloride
CID 129694002
N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 55027845

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide (CID 18228312) is N-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide is CCCCNC(=O)Cn1c(=O)c(C#N)cn(CC)c1=O.
What is the InChIKey of N-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide?
The InChIKey is NGUAEHORJPUGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-3-5-6-15-11(18)9-17-12(19)10(7-14)8-16(4-2)13(17)20/h8H,3-6,9H2,1-2H3,(H,15,18).
What are the key properties of N-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide?
N-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide has a molecular weight of 278.31 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 18228312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).