dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C23H19BrClN3O5 — CID 168643081

IUPACdimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)ccc(OC)c2Br)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H19BrClN3O5/c1-31-15-10-9-14(25)19(18(15)24)28-20(23(30)33-3)17(22(29)32-2)16(13(11-26)21(28)27)12-7-5-4-6-8-12/h4-10,16H,27H2,1-3H3
InChIKeyNZADDPVZCGBYKH-UHFFFAOYSA-N
MW532.78 g/mol
LogP4.01
Rot. Bonds5

About dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643081) has the molecular formula C23H19BrClN3O5 and a molecular weight of 532.78 g/mol. Its IUPAC name is dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643081
Molecular FormulaC23H19BrClN3O5
Molecular Weight532.78 g/mol
Exact Mass531.02
IUPAC Namedimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)ccc(OC)c2Br)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H19BrClN3O5/c1-31-15-10-9-14(25)19(18(15)24)28-20(23(30)33-3)17(22(29)32-2)16(13(11-26)21(28)27)12-7-5-4-6-8-12/h4-10,16H,27H2,1-3H3
InChIKeyNZADDPVZCGBYKH-UHFFFAOYSA-N
XLogP4.01
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.78
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 6-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644303
dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642250
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-6-chloro-3-methylbenzoic acid
CID 168642756
dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 1-(4-acetyl-2,6-dichlorophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641071
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642746
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641522
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
CID 168645480
dimethyl 6-amino-1-(2-bromo-3,4,6-trifluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645453
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641145

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643081) is dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Cl)ccc(OC)c2Br)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is NZADDPVZCGBYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN3O5/c1-31-15-10-9-14(25)19(18(15)24)28-20(23(30)33-3)17(22(29)32-2)16(13(11-26)21(28)27)12-7-5-4-6-8-12/h4-10,16H,27H2,1-3H3.
What are the key properties of dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 532.78 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).