N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide

C12H10N4O5 — CID 3718299

IUPACN-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O5/c1-6-4-7(2-3-9(6)16(20)21)10(17)14-8-5-13-12(19)15-11(8)18/h2-5H,1H3,(H,14,17)(H2,13,15,18,19)
InChIKeyUFFGDKGPWIPDDI-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.53
Rot. Bonds3

About N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide

N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide (PubChem CID 3718299) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide
PubChem CID3718299
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC NameN-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O5/c1-6-4-7(2-3-9(6)16(20)21)10(17)14-8-5-13-12(19)15-11(8)18/h2-5H,1H3,(H,14,17)(H2,13,15,18,19)
InChIKeyUFFGDKGPWIPDDI-UHFFFAOYSA-N
XLogP0.53
TPSA137.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.53
H-Bond Donors ≤ 53
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

4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 7365047
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 103895543
N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide
CID 17256604
3-methyl-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750889
N-(2-chloro-4-nitrophenyl)-3-methyl-4-nitrobenzamide
CID 4985989
3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 1251637
N-(5-amino-2-fluorophenyl)-3-methyl-4-nitrobenzamide
CID 43600154
5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 7278870
3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528441
N-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 108797111
N-(2,4-dioxo-1H-pyrimidin-5-yl)-4-phenylbenzamide
CID 810233
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide (CID 3718299) is N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide?
The InChIKey is UFFGDKGPWIPDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c1-6-4-7(2-3-9(6)16(20)21)10(17)14-8-5-13-12(19)15-11(8)18/h2-5H,1H3,(H,14,17)(H2,13,15,18,19).
What are the key properties of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide?
N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide has a molecular weight of 290.24 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 3718299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).