2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide

C16H17N5O3 — CID 122352192

IUPAC2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
SMILESO=C(NCc1ccnc(N2CCCC2)n1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O3/c22-15(13-5-1-2-6-14(13)21(23)24)18-11-12-7-8-17-16(19-12)20-9-3-4-10-20/h1-2,5-8H,3-4,9-11H2,(H,18,22)
InChIKeyNDRFIONWCWUPFC-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.91
Rot. Bonds5

About 2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide

2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide (PubChem CID 122352192) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
PubChem CID122352192
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
SMILESO=C(NCc1ccnc(N2CCCC2)n1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O3/c22-15(13-5-1-2-6-14(13)21(23)24)18-11-12-7-8-17-16(19-12)20-9-3-4-10-20/h1-2,5-8H,3-4,9-11H2,(H,18,22)
InChIKeyNDRFIONWCWUPFC-UHFFFAOYSA-N
XLogP1.91
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.91
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'}

Analyze 2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 72718326
3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122352195
2-phenoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122353084
2-(difluoromethylsulfanyl)-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122353149
1-methyl-2-oxo-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]pyridine-3-carboxamide
CID 122353078
N-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]naphthalene-1-carboxamide
CID 91967362
2,3,4-trifluoro-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122353165
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]furan-2-carboxamide
CID 122353040
2-naphthalen-1-yl-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122353105
3-fluoro-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 122353231
4-fluoro-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 91967226
N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2-oxazole-5-carboxamide
CID 122351951

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
The IUPAC name of 2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide (CID 122352192) is 2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide.
What is the SMILES notation for 2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
The canonical SMILES for 2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide is O=C(NCc1ccnc(N2CCCC2)n1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
The InChIKey is NDRFIONWCWUPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c22-15(13-5-1-2-6-14(13)21(23)24)18-11-12-7-8-17-16(19-12)20-9-3-4-10-20/h1-2,5-8H,3-4,9-11H2,(H,18,22).
What are the key properties of 2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide has a molecular weight of 327.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 122352192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).