methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate

C13H11N3O4 — CID 143824946

IUPACmethyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N3O4/c1-8-3-4-9(7-11(8)16(18)19)12-14-6-5-10(15-12)13(17)20-2/h3-7H,1-2H3
InChIKeyIRQANSUZWFVRJB-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.15
Rot. Bonds3

About methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate

methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate (PubChem CID 143824946) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate
PubChem CID143824946
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Namemethyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N3O4/c1-8-3-4-9(7-11(8)16(18)19)12-14-6-5-10(15-12)13(17)20-2/h3-7H,1-2H3
InChIKeyIRQANSUZWFVRJB-UHFFFAOYSA-N
XLogP2.15
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
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

methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate
CID 67094489
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 55870173
dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387428
1-(4-methyl-3-nitrophenyl)isoquinoline
CID 122399289
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 154791683
methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate
CID 137353790
methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate
CID 171656330
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 86913456
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate (CID 143824946) is methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate is COC(=O)c1ccnc(-c2ccc(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate?
The InChIKey is IRQANSUZWFVRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-8-3-4-9(7-11(8)16(18)19)12-14-6-5-10(15-12)13(17)20-2/h3-7H,1-2H3.
What are the key properties of methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate?
methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate has a molecular weight of 273.25 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 143824946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).