diethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate

C19H21ClN2O6 — CID 102289828

IUPACdiethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(Cl)cn(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C19H21ClN2O6/c1-4-27-18(24)15(19(25)28-5-2)16-17(23)22(11-14(20)21-16)10-12-6-8-13(26-3)9-7-12/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyLYPTXSSSTJQKCG-UHFFFAOYSA-N
MW408.84 g/mol
LogP2.16
Rot. Bonds8

About diethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate

diethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate (PubChem CID 102289828) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is diethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate
PubChem CID102289828
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Namediethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(Cl)cn(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C19H21ClN2O6/c1-4-27-18(24)15(19(25)28-5-2)16-17(23)22(11-14(20)21-16)10-12-6-8-13(26-3)9-7-12/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyLYPTXSSSTJQKCG-UHFFFAOYSA-N
XLogP2.16
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(3,6-dichloro-2-pyridinyl)propanedioate
CID 163388878
5-chloro-1-[(4-methoxyphenyl)methyl]-3-naphthalen-2-ylpyrazin-2-one
CID 23629498
ethyl 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)imidazole-4-carboxylate
CID 162684166
ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140
ethyl 5-(2-hydroxybenzoyl)-1-[(4-methoxyphenyl)methyl]-2-oxopyridine-3-carboxylate
CID 142416598
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
CID 71001645
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 156516413
ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate
CID 151363085
ethyl (2Z)-2-(6-chloro-2-methylpyrimidin-4-yl)imino-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylate
CID 177385927

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate?
The IUPAC name of diethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate (CID 102289828) is diethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1nc(Cl)cn(Cc2ccc(OC)cc2)c1=O.
What is the InChIKey of diethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate?
The InChIKey is LYPTXSSSTJQKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6/c1-4-27-18(24)15(19(25)28-5-2)16-17(23)22(11-14(20)21-16)10-12-6-8-13(26-3)9-7-12/h6-9,11,15H,4-5,10H2,1-3H3.
What are the key properties of diethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate?
diethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate has a molecular weight of 408.84 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[6-chloro-4-[(4-methoxyphenyl)methyl]-3-oxopyrazin-2-yl]propanedioate is sourced from PubChem (CID 102289828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).