dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C30H30N6O4 — CID 168641887

IUPACdimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCN(c1ccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)cc1)c1nc(C)cc(C)n1
InChIInChI=1S/C30H30N6O4/c1-6-35(30-33-18(2)16-19(3)34-30)21-12-14-22(15-13-21)36-26(29(38)40-5)25(28(37)39-4)24(23(17-31)27(36)32)20-10-8-7-9-11-20/h7-16,24H,6,32H2,1-5H3
InChIKeyVFEVFESSJGTNSW-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.15
Rot. Bonds7

About dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641887) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641887
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Namedimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCN(c1ccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)cc1)c1nc(C)cc(C)n1
InChIInChI=1S/C30H30N6O4/c1-6-35(30-33-18(2)16-19(3)34-30)21-12-14-22(15-13-21)36-26(29(38)40-5)25(28(37)39-4)24(23(17-31)27(36)32)20-10-8-7-9-11-20/h7-16,24H,6,32H2,1-5H3
InChIKeyVFEVFESSJGTNSW-UHFFFAOYSA-N
XLogP4.15
TPSA134.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 168644816
dimethyl 6-amino-1-[4-[benzoyl(methyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644459
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643092
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641887) is dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCN(c1ccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)cc1)c1nc(C)cc(C)n1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is VFEVFESSJGTNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-6-35(30-33-18(2)16-19(3)34-30)21-12-14-22(15-13-21)36-26(29(38)40-5)25(28(37)39-4)24(23(17-31)27(36)32)20-10-8-7-9-11-20/h7-16,24H,6,32H2,1-5H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 538.61 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).