2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide

C17H19N5O3 — CID 86815275

IUPAC2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide
SMILESCc1c(CC(=O)Nc2cncnc2N2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O3/c1-12-13(5-4-6-15(12)22(24)25)9-16(23)20-14-10-18-11-19-17(14)21-7-2-3-8-21/h4-6,10-11H,2-3,7-9H2,1H3,(H,20,23)
InChIKeyLCPCAOQFMZJJRI-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.47
Rot. Bonds5

About 2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide

2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide (PubChem CID 86815275) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide.

Molecular Properties

Compound Name2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide
PubChem CID86815275
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide
SMILESCc1c(CC(=O)Nc2cncnc2N2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O3/c1-12-13(5-4-6-15(12)22(24)25)9-16(23)20-14-10-18-11-19-17(14)21-7-2-3-8-21/h4-6,10-11H,2-3,7-9H2,1H3,(H,20,23)
InChIKeyLCPCAOQFMZJJRI-UHFFFAOYSA-N
XLogP2.47
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide?
The IUPAC name of 2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide (CID 86815275) is 2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide.
What is the SMILES notation for 2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide?
The canonical SMILES for 2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide is Cc1c(CC(=O)Nc2cncnc2N2CCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide?
The InChIKey is LCPCAOQFMZJJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-12-13(5-4-6-15(12)22(24)25)9-16(23)20-14-10-18-11-19-17(14)21-7-2-3-8-21/h4-6,10-11H,2-3,7-9H2,1H3,(H,20,23).
What are the key properties of 2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide?
2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide has a molecular weight of 341.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-nitrophenyl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide is sourced from PubChem (CID 86815275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).