3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C26H30N6O6 — CID 70361887

IUPAC3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(c3ncccn3)CC2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H30N6O6/c1-17-21(24(33)37-3)23(19-7-4-5-8-20(19)32(35)36)22(18(2)29-17)25(34)38-16-15-30-11-13-31(14-12-30)26-27-9-6-10-28-26/h4-10,23,29H,11-16H2,1-3H3
InChIKeyPQHUORAHVJIPET-UHFFFAOYSA-N
MW522.56 g/mol
LogP2.16
Rot. Bonds8

About 3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70361887) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is 3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70361887
Molecular FormulaC26H30N6O6
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC Name3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(c3ncccn3)CC2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H30N6O6/c1-17-21(24(33)37-3)23(19-7-4-5-8-20(19)32(35)36)22(18(2)29-17)25(34)38-16-15-30-11-13-31(14-12-30)26-27-9-6-10-28-26/h4-10,23,29H,11-16H2,1-3H3
InChIKeyPQHUORAHVJIPET-UHFFFAOYSA-N
XLogP2.16
TPSA140.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70059200
bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23584963
5-O-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70475289
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14129938
3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14304828
5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101371068
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70361887) is 3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(c3ncccn3)CC2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PQHUORAHVJIPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6/c1-17-21(24(33)37-3)23(19-7-4-5-8-20(19)32(35)36)22(18(2)29-17)25(34)38-16-15-30-11-13-31(14-12-30)26-27-9-6-10-28-26/h4-10,23,29H,11-16H2,1-3H3.
What are the key properties of 3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 522.56 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70361887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).