dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate

C21H25ClN2O4 — CID 146674996

IUPACdimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)c/c(=N\C(C)C)n(C(C)C)c1C(=O)OC
InChIInChI=1S/C21H25ClN2O4/c1-12(2)23-17-11-16(14-7-9-15(22)10-8-14)18(20(25)27-5)19(21(26)28-6)24(17)13(3)4/h7-13H,1-6H3/b23-17+
InChIKeyLLGMGWGYWJYVSD-HAVVHWLPSA-N
MW404.89 g/mol
LogP4.27
Rot. Bonds5

About dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate

dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate (PubChem CID 146674996) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate
PubChem CID146674996
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Namedimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)c/c(=N\C(C)C)n(C(C)C)c1C(=O)OC
InChIInChI=1S/C21H25ClN2O4/c1-12(2)23-17-11-16(14-7-9-15(22)10-8-14)18(20(25)27-5)19(21(26)28-6)24(17)13(3)4/h7-13H,1-6H3/b23-17+
InChIKeyLLGMGWGYWJYVSD-HAVVHWLPSA-N
XLogP4.27
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Dimethyl 1-isopropyl-6-(isopropylimino)-4-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675022
Ethyl 1-isopropyl-6-(isopropylimino)-2-methyl-4-phenyl-1,6-dihydropyridine-3-carboxylate
CID 146674971
Dimethyl 1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146674982
Dimethyl 1-isopropyl-6-(isopropylimino)-4-(p-tolyl)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146674995
Diethyl-1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675009
Dimethyl 1-cyclohexyl-6-(cyclohexylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675026
Di-t-butyl 1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675027
methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate
CID 173486554
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 8185556
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 8185561
(6-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)acetate
CID 8249367
(9-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)acetate
CID 8249435

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate (CID 146674996) is dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)c/c(=N\C(C)C)n(C(C)C)c1C(=O)OC.
What is the InChIKey of dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate?
The InChIKey is LLGMGWGYWJYVSD-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-12(2)23-17-11-16(14-7-9-15(22)10-8-14)18(20(25)27-5)19(21(26)28-6)24(17)13(3)4/h7-13H,1-6H3/b23-17+.
What are the key properties of dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate?
dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate has a molecular weight of 404.89 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-chlorophenyl)-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate is sourced from PubChem (CID 146674996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).