2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide

C17H17N5O4 — CID 121063612

IUPAC2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide
SMILESCCCCc1cc(=O)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cn1
InChIInChI=1S/C17H17N5O4/c1-2-3-4-13-8-17(24)21(11-19-13)10-16(23)20-15-6-5-14(22(25)26)7-12(15)9-18/h5-8,11H,2-4,10H2,1H3,(H,20,23)
InChIKeyLWPSILGCJPZPDF-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.00
Rot. Bonds7

About 2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide

2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide (PubChem CID 121063612) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide
PubChem CID121063612
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide
SMILESCCCCc1cc(=O)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cn1
InChIInChI=1S/C17H17N5O4/c1-2-3-4-13-8-17(24)21(11-19-13)10-16(23)20-15-6-5-14(22(25)26)7-12(15)9-18/h5-8,11H,2-4,10H2,1H3,(H,20,23)
InChIKeyLWPSILGCJPZPDF-UHFFFAOYSA-N
XLogP2.00
TPSA130.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanophenyl)-2-(4-ethyl-6-oxopyrimidin-1-yl)acetamide
CID 121064373
2-(4-butyl-6-oxopyrimidin-1-yl)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 121063585
2-(4-ethyl-6-oxopyrimidin-1-yl)-N-(4-nitrophenyl)acetamide
CID 121064301
2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-ethoxyphenyl)acetamide
CID 121063547
2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-methoxyphenyl)acetamide
CID 121063523
2-(4-butyl-6-oxopyrimidin-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 121063521
N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050453
N-(2-methoxy-4-nitrophenyl)-2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide
CID 121063856
N-(4-butylphenyl)-2-(4-ethyl-6-oxopyrimidin-1-yl)acetamide
CID 121064337
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide
CID 107144173
N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide
CID 121063537
N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7892949

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide?
The IUPAC name of 2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide (CID 121063612) is 2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide is CCCCc1cc(=O)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cn1.
What is the InChIKey of 2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide?
The InChIKey is LWPSILGCJPZPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-2-3-4-13-8-17(24)21(11-19-13)10-16(23)20-15-6-5-14(22(25)26)7-12(15)9-18/h5-8,11H,2-4,10H2,1H3,(H,20,23).
What are the key properties of 2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide?
2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide has a molecular weight of 355.35 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-cyano-4-nitrophenyl)acetamide is sourced from PubChem (CID 121063612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).