ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate

C24H21N5O4 — CID 10718095

IUPACethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccn2)=C(c2cnccn2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H21N5O4/c1-3-33-24(30)20-15(2)28-23(18-9-4-5-10-26-18)22(19-14-25-11-12-27-19)21(20)16-7-6-8-17(13-16)29(31)32/h4-14,21,28H,3H2,1-2H3
InChIKeyLUGQKNMPZXVSHS-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.87
Rot. Bonds6

About ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate

ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 10718095) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID10718095
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Nameethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccn2)=C(c2cnccn2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H21N5O4/c1-3-33-24(30)20-15(2)28-23(18-9-4-5-10-26-18)22(19-14-25-11-12-27-19)21(20)16-7-6-8-17(13-16)29(31)32/h4-14,21,28H,3H2,1-2H3
InChIKeyLUGQKNMPZXVSHS-UHFFFAOYSA-N
XLogP3.87
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
diethyl 2-methyl-4-(3-nitrophenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831129
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
bis(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25140294
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 13326628
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
methyl 5-[(3-ethoxycarbonyl-2-pyridinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70073465
diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 70576892
2,6-dimethyl-3-nitro-4-(3-nitrophenyl)-5-pyridin-2-yl-1,4-dihydropyridine
CID 14998972
diethyl 2-(benzoyloxymethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 22156972

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate (CID 10718095) is ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(c2ccccn2)=C(c2cnccn2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is LUGQKNMPZXVSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-3-33-24(30)20-15(2)28-23(18-9-4-5-10-26-18)22(19-14-25-11-12-27-19)21(20)16-7-6-8-17(13-16)29(31)32/h4-14,21,28H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10718095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).