methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate

C18H15ClN4O5 — CID 169395188

IUPACmethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate
SMILESCOC(=O)C(C)Oc1c(Cl)cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C18H15ClN4O5/c1-8(18(25)27-3)28-15-12(19)4-9(5-13(15)26-2)14-10(6-20)16(22)23-17(24)11(14)7-21/h4-5,8H,1-3H3,(H3,22,23,24)
InChIKeyXSVGPKWATGHTLW-UHFFFAOYSA-N
MW402.79 g/mol
LogP1.97
Rot. Bonds5

About methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate

methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate (PubChem CID 169395188) has the molecular formula C18H15ClN4O5 and a molecular weight of 402.79 g/mol. Its IUPAC name is methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate
PubChem CID169395188
Molecular FormulaC18H15ClN4O5
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC Namemethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate
SMILESCOC(=O)C(C)Oc1c(Cl)cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C18H15ClN4O5/c1-8(18(25)27-3)28-15-12(19)4-9(5-13(15)26-2)14-10(6-20)16(22)23-17(24)11(14)7-21/h4-5,8H,1-3H3,(H3,22,23,24)
InChIKeyXSVGPKWATGHTLW-UHFFFAOYSA-N
XLogP1.97
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate with MolForge

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Related Compounds

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate
CID 169394543
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate
CID 169395026
2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394552
2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395097
2-amino-4-(3-bromo-5-chloro-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394477
2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393833
2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393341
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate
CID 169393074
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate
CID 169394799
2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate
CID 169395170
2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394165

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate?
The IUPAC name of methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate (CID 169395188) is methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate?
The canonical SMILES for methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate is COC(=O)C(C)Oc1c(Cl)cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1OC.
What is the InChIKey of methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate?
The InChIKey is XSVGPKWATGHTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5/c1-8(18(25)27-3)28-15-12(19)4-9(5-13(15)26-2)14-10(6-20)16(22)23-17(24)11(14)7-21/h4-5,8H,1-3H3,(H3,22,23,24).
What are the key properties of methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate?
methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate has a molecular weight of 402.79 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 169395188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).