ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate

C12H12N4O4 — CID 165398524

IUPACethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(-n2cc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12N4O4/c1-3-20-12(17)11-13-5-4-10(14-11)15-6-8(2)9(7-15)16(18)19/h4-7H,3H2,1-2H3
InChIKeyDLWBRYAEYFEVSU-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.66
Rot. Bonds4

About ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate

ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate (PubChem CID 165398524) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate
PubChem CID165398524
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Nameethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(-n2cc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12N4O4/c1-3-20-12(17)11-13-5-4-10(14-11)15-6-8(2)9(7-15)16(18)19/h4-7H,3H2,1-2H3
InChIKeyDLWBRYAEYFEVSU-UHFFFAOYSA-N
XLogP1.66
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 4-tert-butylpyrimidine-2-carboxylate
CID 71290698
ethyl 4-nitro-2-(trifluoromethyl)pyridine-3-carboxylate
CID 133096769
ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate
CID 116903632
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
CID 122170828
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
ethyl 1-methyl-2-nitroimidazole-4-carboxylate
CID 69328593
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 138014234
ethyl 6-methoxy-8-nitroquinoline-4-carboxylate
CID 623967
3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824961
3-methyl-4-nitropyridine-2-carboxylic acid
CID 21297413

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate (CID 165398524) is ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate is CCOC(=O)c1nccc(-n2cc(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate?
The InChIKey is DLWBRYAEYFEVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-3-20-12(17)11-13-5-4-10(14-11)15-6-8(2)9(7-15)16(18)19/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate?
ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate is sourced from PubChem (CID 165398524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).