N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide

C13H12N4O4 — CID 102740712

IUPACN-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide
SMILESCc1cc(C)nc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O4/c1-7-5-8(2)15-13(14-7)16-12(19)10-6-9(18)3-4-11(10)17(20)21/h3-6,18H,1-2H3,(H,14,15,16,19)
InChIKeyUOLWSXWSPXRDIX-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.96
Rot. Bonds3

About N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide

N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide (PubChem CID 102740712) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide
PubChem CID102740712
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide
SMILESCc1cc(C)nc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O4/c1-7-5-8(2)15-13(14-7)16-12(19)10-6-9(18)3-4-11(10)17(20)21/h3-6,18H,1-2H3,(H,14,15,16,19)
InChIKeyUOLWSXWSPXRDIX-UHFFFAOYSA-N
XLogP1.96
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
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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Related Compounds

5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
CID 102740539
5-hydroxy-2-nitro-N-pyrimidin-5-ylbenzamide
CID 107588882
N-(2,3-dimethylphenyl)-5-hydroxy-2-nitrobenzamide
CID 102740891
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 3276114
5-hydroxy-N',N'-dimethyl-2-nitrobenzohydrazide
CID 107076386
N-(5-bromo-2-pyridinyl)-5-hydroxy-2-nitrobenzamide
CID 102740957
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
N-(5-bromopyrazin-2-yl)-5-hydroxy-2-nitrobenzamide
CID 107076134
N-(2,5-dibromophenyl)-5-hydroxy-2-nitrobenzamide
CID 102741517
N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide
CID 102740276
N-(3-cyanophenyl)-5-hydroxy-2-nitrobenzamide
CID 102740776
N-(4,6-dimethylpyrimidin-2-yl)-2,6-dihydroxybenzamide
CID 107688990

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide (CID 102740712) is N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide is Cc1cc(C)nc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide?
The InChIKey is UOLWSXWSPXRDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-7-5-8(2)15-13(14-7)16-12(19)10-6-9(18)3-4-11(10)17(20)21/h3-6,18H,1-2H3,(H,14,15,16,19).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide?
N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide has a molecular weight of 288.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide is sourced from PubChem (CID 102740712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).