methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

C24H20Cl2N4O6 — CID 152896032

IUPACmethyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2cccc(NC(=O)Nc3ccc(Cl)cc3Cl)c2)C(C#N)=C(N)O1
InChIInChI=1S/C24H20Cl2N4O6/c1-34-19(31)10-18-21(23(32)35-2)20(15(11-27)22(28)36-18)12-4-3-5-14(8-12)29-24(33)30-17-7-6-13(25)9-16(17)26/h3-9,20H,10,28H2,1-2H3,(H2,29,30,33)
InChIKeyUEJZLDOUUIXDSW-UHFFFAOYSA-N
MW531.35 g/mol
LogP4.44
Rot. Bonds6

About methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (PubChem CID 152896032) has the molecular formula C24H20Cl2N4O6 and a molecular weight of 531.35 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
PubChem CID152896032
Molecular FormulaC24H20Cl2N4O6
Molecular Weight531.35 g/mol
Exact Mass530.08
IUPAC Namemethyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2cccc(NC(=O)Nc3ccc(Cl)cc3Cl)c2)C(C#N)=C(N)O1
InChIInChI=1S/C24H20Cl2N4O6/c1-34-19(31)10-18-21(23(32)35-2)20(15(11-27)22(28)36-18)12-4-3-5-14(8-12)29-24(33)30-17-7-6-13(25)9-16(17)26/h3-9,20H,10,28H2,1-2H3,(H2,29,30,33)
InChIKeyUEJZLDOUUIXDSW-UHFFFAOYSA-N
XLogP4.44
TPSA152.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.35
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 147307953
methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
CID 1473111
methyl (4R)-6-amino-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 1474826
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
methyl 6-amino-4-[3-[N-carbamoyl-3-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 165390457
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 1239534
ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1050870
1-(3-cyanophenyl)-3-(2,4-dichlorophenyl)urea
CID 4251822
methyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 7332615
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (CID 152896032) is methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is COC(=O)CC1=C(C(=O)OC)C(c2cccc(NC(=O)Nc3ccc(Cl)cc3Cl)c2)C(C#N)=C(N)O1.
What is the InChIKey of methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The InChIKey is UEJZLDOUUIXDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O6/c1-34-19(31)10-18-21(23(32)35-2)20(15(11-27)22(28)36-18)12-4-3-5-14(8-12)29-24(33)30-17-7-6-13(25)9-16(17)26/h3-9,20H,10,28H2,1-2H3,(H2,29,30,33).
What are the key properties of methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate has a molecular weight of 531.35 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 152896032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).