N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide

C16H16N4O3 — CID 33367557

IUPACN-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESC[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H16N4O3/c1-11(13-5-3-12(9-17)4-6-13)18-14(21)10-20-8-7-15(22)19(2)16(20)23/h3-8,11H,10H2,1-2H3,(H,18,21)/t11-/m1/s1
InChIKeyKRGHSKGELKVDLH-LLVKDONJSA-N
MW312.33 g/mol
LogP0.30
Rot. Bonds4

About N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide

N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 33367557) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
PubChem CID33367557
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC NameN-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESC[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H16N4O3/c1-11(13-5-3-12(9-17)4-6-13)18-14(21)10-20-8-7-15(22)19(2)16(20)23/h3-8,11H,10H2,1-2H3,(H,18,21)/t11-/m1/s1
InChIKeyKRGHSKGELKVDLH-LLVKDONJSA-N
XLogP0.30
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 33356226
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[1-(4-phenoxyphenyl)ethyl]acetamide
CID 60618424
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103855815
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
(2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 61137273
N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
CID 170222168
3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide
CID 43698287
N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
N-[1-(4-cyanophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958173
N-[1-(4-cyanophenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79286223
2-(4-cyanophenyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 62403132

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide (CID 33367557) is N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide is C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The InChIKey is KRGHSKGELKVDLH-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-11(13-5-3-12(9-17)4-6-13)18-14(21)10-20-8-7-15(22)19(2)16(20)23/h3-8,11H,10H2,1-2H3,(H,18,21)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 312.33 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 33367557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).