N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide

C16H16N4O3 — CID 33117678

IUPACN-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
SMILESCC(C)(C#N)c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H16N4O3/c1-16(2,10-17)11-3-5-12(6-4-11)18-14(22)9-20-8-7-13(21)19-15(20)23/h3-8H,9H2,1-2H3,(H,18,22)(H,19,21,23)
InChIKeyZVORMCPVGKAGHM-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.98
Rot. Bonds4

About N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide

N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 33117678) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
PubChem CID33117678
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC NameN-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
SMILESCC(C)(C#N)c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H16N4O3/c1-16(2,10-17)11-3-5-12(6-4-11)18-14(22)9-20-8-7-13(21)19-15(20)23/h3-8H,9H2,1-2H3,(H,18,22)(H,19,21,23)
InChIKeyZVORMCPVGKAGHM-UHFFFAOYSA-N
XLogP0.98
TPSA107.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dioxopyrimidin-1-yl)-N-pyridin-4-ylacetamide
CID 39953760
propyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]benzoate
CID 24514614
2-(2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 60699315
N-[4-(2-cyanopropan-2-yl)phenyl]-2-(prop-2-enylamino)acetamide
CID 79285468
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 115610334
2-(2,4-dioxopyrimidin-1-yl)acetohydrazide
CID 43236986
N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 28945240
2-(2,4-dioxopyrimidin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide
CID 55964966
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7633040
2-(2,4-dioxopyrimidin-1-yl)-N-propylacetamide
CID 30662441
3-(2,4-dioxopyrimidin-1-yl)-N-(4-hydroxyphenyl)propanamide
CID 108788631
6-amino-N-[4-(2-cyanopropan-2-yl)phenyl]hexanamide
CID 43699716

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide (CID 33117678) is N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide is CC(C)(C#N)c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1.
What is the InChIKey of N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide?
The InChIKey is ZVORMCPVGKAGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-16(2,10-17)11-3-5-12(6-4-11)18-14(22)9-20-8-7-13(21)19-15(20)23/h3-8H,9H2,1-2H3,(H,18,22)(H,19,21,23).
What are the key properties of N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide?
N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 312.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 33117678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).