dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C16H16Cl2N2O4 — CID 117072516

IUPACdimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)ccnc1Cl
InChIInChI=1S/C16H16Cl2N2O4/c1-7-10(15(21)23-3)13(11(8(2)20-7)16(22)24-4)12-9(17)5-6-19-14(12)18/h5-6,13,20H,1-4H3
InChIKeyXCGQYIVFIXHHBV-UHFFFAOYSA-N
MW371.22 g/mol
LogP2.97
Rot. Bonds3

About dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 117072516) has the molecular formula C16H16Cl2N2O4 and a molecular weight of 371.22 g/mol. Its IUPAC name is dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID117072516
Molecular FormulaC16H16Cl2N2O4
Molecular Weight371.22 g/mol
Exact Mass370.05
IUPAC Namedimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)ccnc1Cl
InChIInChI=1S/C16H16Cl2N2O4/c1-7-10(15(21)23-3)13(11(8(2)20-7)16(22)24-4)12-9(17)5-6-19-14(12)18/h5-6,13,20H,1-4H3
InChIKeyXCGQYIVFIXHHBV-UHFFFAOYSA-N
XLogP2.97
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 117072516) is dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)ccnc1Cl.
What is the InChIKey of dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XCGQYIVFIXHHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4/c1-7-10(15(21)23-3)13(11(8(2)20-7)16(22)24-4)12-9(17)5-6-19-14(12)18/h5-6,13,20H,1-4H3.
What are the key properties of dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 371.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 117072516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).