2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide

C20H22N6O4 — CID 7588338

IUPAC2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide
SMILESCCCc1cc(=O)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(-n2nc(C)cc2C)n1
InChIInChI=1S/C20H22N6O4/c1-4-5-16-11-19(28)24(20(22-16)25-14(3)10-13(2)23-25)12-18(27)21-15-6-8-17(9-7-15)26(29)30/h6-11H,4-5,12H2,1-3H3,(H,21,27)
InChIKeyWEDOFQVDSAGUAH-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.55
Rot. Bonds7

About 2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide

2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 7588338) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide
PubChem CID7588338
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide
SMILESCCCc1cc(=O)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(-n2nc(C)cc2C)n1
InChIInChI=1S/C20H22N6O4/c1-4-5-16-11-19(28)24(20(22-16)25-14(3)10-13(2)23-25)12-18(27)21-15-6-8-17(9-7-15)26(29)30/h6-11H,4-5,12H2,1-3H3,(H,21,27)
InChIKeyWEDOFQVDSAGUAH-UHFFFAOYSA-N
XLogP2.55
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-acetylphenyl)-2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetamide
CID 7588341
2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7588316
diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 41017868
N-(2,3-dimethylphenyl)-2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetamide
CID 18567052
2-(3,5-dimethylpyrazol-1-yl)-3-(2-morpholin-4-yl-2-oxoethyl)-6-propylpyrimidin-4-one
CID 7588292
N-(4-acetamidophenyl)-2-[2-(3,5-dimethylpyrazol-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]acetamide
CID 7588260
ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41017863
N-(3,5-dimethylphenyl)-2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]acetamide
CID 27476189
2-(4-ethyl-6-oxopyrimidin-1-yl)-N-(4-nitrophenyl)acetamide
CID 121064301
N-(3,4-dimethoxyphenyl)-2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]acetamide
CID 27477341
2-[2-(3,5-dimethylpyrazol-1-yl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 7254152
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 5126954

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide (CID 7588338) is 2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide is CCCc1cc(=O)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(-n2nc(C)cc2C)n1.
What is the InChIKey of 2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is WEDOFQVDSAGUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-4-5-16-11-19(28)24(20(22-16)25-14(3)10-13(2)23-25)12-18(27)21-15-6-8-17(9-7-15)26(29)30/h6-11H,4-5,12H2,1-3H3,(H,21,27).
What are the key properties of 2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide?
2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 410.43 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 7588338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).