dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C24H18N4O7 — CID 168641789

IUPACdimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3[nH]c(=O)oc(=O)c3c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H18N4O7/c1-33-22(30)18-17(12-6-4-3-5-7-12)15(11-25)20(26)28(19(18)23(31)34-2)13-8-9-16-14(10-13)21(29)35-24(32)27-16/h3-10,17H,26H2,1-2H3,(H,27,32)
InChIKeyMCFUDMOWWTZWHU-UHFFFAOYSA-N
MW474.43 g/mol
LogP1.38
Rot. Bonds4

About dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641789) has the molecular formula C24H18N4O7 and a molecular weight of 474.43 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641789
Molecular FormulaC24H18N4O7
Molecular Weight474.43 g/mol
Exact Mass474.12
IUPAC Namedimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3[nH]c(=O)oc(=O)c3c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H18N4O7/c1-33-22(30)18-17(12-6-4-3-5-7-12)15(11-25)20(26)28(19(18)23(31)34-2)13-8-9-16-14(10-13)21(29)35-24(32)27-16/h3-10,17H,26H2,1-2H3,(H,27,32)
InChIKeyMCFUDMOWWTZWHU-UHFFFAOYSA-N
XLogP1.38
TPSA168.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-1-(2-tert-butyl-1H-indol-5-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642430
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642685
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-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
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-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid
CID 168641836
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641789) is dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3[nH]c(=O)oc(=O)c3c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is MCFUDMOWWTZWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O7/c1-33-22(30)18-17(12-6-4-3-5-7-12)15(11-25)20(26)28(19(18)23(31)34-2)13-8-9-16-14(10-13)21(29)35-24(32)27-16/h3-10,17H,26H2,1-2H3,(H,27,32).
What are the key properties of dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 474.43 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).