N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide

C14H14N6O5 — CID 122354492

IUPACN-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide
SMILESCN(C)c1nccc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H14N6O5/c1-18(2)14-15-4-3-10(17-14)8-16-13(21)9-5-11(19(22)23)7-12(6-9)20(24)25/h3-7H,8H2,1-2H3,(H,16,21)
InChIKeyPFYBXTCJXOJQQH-UHFFFAOYSA-N
MW346.30 g/mol
LogP1.29
Rot. Bonds6

About N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide

N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide (PubChem CID 122354492) has the molecular formula C14H14N6O5 and a molecular weight of 346.30 g/mol. Its IUPAC name is N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide
PubChem CID122354492
Molecular FormulaC14H14N6O5
Molecular Weight346.30 g/mol
Exact Mass346.10
IUPAC NameN-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide
SMILESCN(C)c1nccc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H14N6O5/c1-18(2)14-15-4-3-10(17-14)8-16-13(21)9-5-11(19(22)23)7-12(6-9)20(24)25/h3-7H,8H2,1-2H3,(H,16,21)
InChIKeyPFYBXTCJXOJQQH-UHFFFAOYSA-N
XLogP1.29
TPSA144.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 51.29
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

3,5-dinitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122352195
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3-iodobenzamide
CID 122354488
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]acetamide
CID 122354210
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide
CID 122354329
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-6-ethoxypyridine-3-carboxamide
CID 122354385
2-bromo-N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]benzamide
CID 122354483
N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47893030
2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
CID 61052943
2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide
CID 122354201
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenyl)acetamide
CID 75400804
5-chloro-N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-2-methoxybenzamide
CID 91967691
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide (CID 122354492) is N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide is CN(C)c1nccc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide?
The InChIKey is PFYBXTCJXOJQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O5/c1-18(2)14-15-4-3-10(17-14)8-16-13(21)9-5-11(19(22)23)7-12(6-9)20(24)25/h3-7H,8H2,1-2H3,(H,16,21).
What are the key properties of N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide?
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide has a molecular weight of 346.30 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 122354492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).