methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C19H22N4O4 — CID 134923544

IUPACmethyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCN(CC)C1=C(C#N)C(c2ccccc2[N+](=O)[O-])C(C(=O)OC)=C(C)N1
InChIInChI=1S/C19H22N4O4/c1-5-22(6-2)18-14(11-20)17(16(12(3)21-18)19(24)27-4)13-9-7-8-10-15(13)23(25)26/h7-10,17,21H,5-6H2,1-4H3
InChIKeyDPSRIILTQIEATP-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.81
Rot. Bonds6

About methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 134923544) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID134923544
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Namemethyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCN(CC)C1=C(C#N)C(c2ccccc2[N+](=O)[O-])C(C(=O)OC)=C(C)N1
InChIInChI=1S/C19H22N4O4/c1-5-22(6-2)18-14(11-20)17(16(12(3)21-18)19(24)27-4)13-9-7-8-10-15(13)23(25)26/h7-10,17,21H,5-6H2,1-4H3
InChIKeyDPSRIILTQIEATP-UHFFFAOYSA-N
XLogP2.81
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
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

methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 3793911
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14129938
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl (4S)-5-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70466753
3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 173365526
methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate
CID 23737086

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 134923544) is methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCN(CC)C1=C(C#N)C(c2ccccc2[N+](=O)[O-])C(C(=O)OC)=C(C)N1.
What is the InChIKey of methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is DPSRIILTQIEATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-5-22(6-2)18-14(11-20)17(16(12(3)21-18)19(24)27-4)13-9-7-8-10-15(13)23(25)26/h7-10,17,21H,5-6H2,1-4H3.
What are the key properties of methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 134923544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).