1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea

C12H11N5O3 — CID 5072186

IUPAC1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea
SMILESCc1ccc(NC(=O)Nc2ncccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O3/c1-8-3-4-9(7-10(8)17(19)20)15-12(18)16-11-13-5-2-6-14-11/h2-7H,1H3,(H2,13,14,15,16,18)
InChIKeyYKQWLQHMQFYBQE-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.34
Rot. Bonds3

About 1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea

1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea (PubChem CID 5072186) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea
PubChem CID5072186
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea
SMILESCc1ccc(NC(=O)Nc2ncccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O3/c1-8-3-4-9(7-10(8)17(19)20)15-12(18)16-11-13-5-2-6-14-11/h2-7H,1H3,(H2,13,14,15,16,18)
InChIKeyYKQWLQHMQFYBQE-UHFFFAOYSA-N
XLogP2.34
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.34
H-Bond Donors ≤ 52
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'}

Analyze 1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methyl-3-nitrophenyl)-3-naphthalen-2-ylurea
CID 6611556
N-(4-methyl-3-nitrophenyl)quinoline-4-carboxamide
CID 134008354
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
4-hydrazinyl-N-(4-methyl-3-nitrophenyl)pyridine-2-carboxamide
CID 62238018
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30906217
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
CID 4067573
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea
CID 111452549
3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 61184675
N-(4-methyl-3-nitrophenyl)-2-pyrazol-1-ylpropanamide
CID 47156473
N-(4-methyl-3-nitrophenyl)-2-methylsulfanylpyridine-4-carboxamide
CID 60567323
N-(3-methyl-4-nitrophenyl)pyrimidin-2-amine
CID 125475479
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea (CID 5072186) is 1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea is Cc1ccc(NC(=O)Nc2ncccn2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea?
The InChIKey is YKQWLQHMQFYBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-8-3-4-9(7-10(8)17(19)20)15-12(18)16-11-13-5-2-6-14-11/h2-7H,1H3,(H2,13,14,15,16,18).
What are the key properties of 1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea?
1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea has a molecular weight of 273.25 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea is sourced from PubChem (CID 5072186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).