N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide

C14H14N4O3 — CID 884463

IUPACN-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1cc(C)nc(NC(=O)c2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C14H14N4O3/c1-8-7-9(2)16-14(15-8)17-13(19)11-5-4-6-12(10(11)3)18(20)21/h4-7H,1-3H3,(H,15,16,17,19)
InChIKeySTQHKHXJGJYLEC-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.56
Rot. Bonds3

About N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide

N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide (PubChem CID 884463) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide
PubChem CID884463
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1cc(C)nc(NC(=O)c2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C14H14N4O3/c1-8-7-9(2)16-14(15-8)17-13(19)11-5-4-6-12(10(11)3)18(20)21/h4-7H,1-3H3,(H,15,16,17,19)
InChIKeySTQHKHXJGJYLEC-UHFFFAOYSA-N
XLogP2.56
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4,6-Dimethyl-2-pyridinyl)-3-nitrobenzamide
CID 896056
N-(6-methylpyridin-2-yl)-2-nitrobenzamide
CID 771902
Benzamide, N-[[(4,6-dimethyl-2-pyrimidinyl)amino]thioxomethyl]-
CID 797908
N-(4,6-dimethylpyrimidin-2-yl)-3,4-dimethylbenzamide
CID 884012
4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide
CID 924672
N-{[(4,6-dimethyl-2-pyrimidinyl)amino]carbonyl}benzamide
CID 934537
N-(4,6-dimethylpyrimidin-2-yl)-4-methyl-3-nitrobenzamide
CID 885201
N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 1722413
3-nitro-N-(2-phenylquinazolin-4-yl)benzamide
CID 155524329
N-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-nitrobenzamide
CID 884579
4-chloro-N-(4,6-dimethyl-2-pyrimidinyl)-2-nitrobenzamide
CID 884843
1-(3-Acetylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)urea
CID 2205581

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide (CID 884463) is N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide is Cc1cc(C)nc(NC(=O)c2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide?
The InChIKey is STQHKHXJGJYLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-8-7-9(2)16-14(15-8)17-13(19)11-5-4-6-12(10(11)3)18(20)21/h4-7H,1-3H3,(H,15,16,17,19).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide?
N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide has a molecular weight of 286.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 884463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).