3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide

C16H16N6O5 — CID 122352195

IUPAC3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
SMILESO=C(NCc1ccnc(N2CCCC2)n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N6O5/c23-15(11-7-13(21(24)25)9-14(8-11)22(26)27)18-10-12-3-4-17-16(19-12)20-5-1-2-6-20/h3-4,7-9H,1-2,5-6,10H2,(H,18,23)
InChIKeyUCORAOGIROJVKE-UHFFFAOYSA-N
MW372.34 g/mol
LogP1.82
Rot. Bonds6

About 3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide

3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide (PubChem CID 122352195) has the molecular formula C16H16N6O5 and a molecular weight of 372.34 g/mol. Its IUPAC name is 3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
PubChem CID122352195
Molecular FormulaC16H16N6O5
Molecular Weight372.34 g/mol
Exact Mass372.12
IUPAC Name3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
SMILESO=C(NCc1ccnc(N2CCCC2)n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N6O5/c23-15(11-7-13(21(24)25)9-14(8-11)22(26)27)18-10-12-3-4-17-16(19-12)20-5-1-2-6-20/h3-4,7-9H,1-2,5-6,10H2,(H,18,23)
InChIKeyUCORAOGIROJVKE-UHFFFAOYSA-N
XLogP1.82
TPSA144.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.82
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

2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122352192
4-fluoro-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 91967226
N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 91967117
3-iodo-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122353315
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide
CID 122354492
3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 91967105
N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2-oxazole-5-carboxamide
CID 122351951
5-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,2-oxazole-3-carboxamide
CID 122352001
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]furan-2-carboxamide
CID 122353040
4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 122352085
2-fluoro-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 72718326
2,3,4-trifluoro-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122353165

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide (CID 122352195) is 3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide is O=C(NCc1ccnc(N2CCCC2)n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
The InChIKey is UCORAOGIROJVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O5/c23-15(11-7-13(21(24)25)9-14(8-11)22(26)27)18-10-12-3-4-17-16(19-12)20-5-1-2-6-20/h3-4,7-9H,1-2,5-6,10H2,(H,18,23).
What are the key properties of 3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide?
3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide has a molecular weight of 372.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 122352195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).