ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate

C19H22N4O5 — CID 97499622

IUPACethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate
SMILESCCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc(OC)c1
InChIInChI=1S/C19H22N4O5/c1-5-21-17(24)15-16(20-11-22(15)12(3)18(25)28-6-2)23(19(21)26)13-8-7-9-14(10-13)27-4/h7-12H,5-6H2,1-4H3/t12-/m1/s1
InChIKeyFEGRWRDDRRYKKG-GFCCVEGCSA-N
MW386.41 g/mol
LogP1.50
Rot. Bonds6

About ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate

ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate (PubChem CID 97499622) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate
PubChem CID97499622
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Nameethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate
SMILESCCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc(OC)c1
InChIInChI=1S/C19H22N4O5/c1-5-21-17(24)15-16(20-11-22(15)12(3)18(25)28-6-2)23(19(21)26)13-8-7-9-14(10-13)27-4/h7-12H,5-6H2,1-4H3/t12-/m1/s1
InChIKeyFEGRWRDDRRYKKG-GFCCVEGCSA-N
XLogP1.50
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329663
ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate
CID 93329570
ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46047030
ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 93329572
ethyl (2S)-2-[1-ethyl-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 93329623
ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46061359
ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate
CID 93329516
ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46061347
ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 92990419
1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 42853191
ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 40504125
ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329532

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate (CID 97499622) is ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate is CCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc(OC)c1.
What is the InChIKey of ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate?
The InChIKey is FEGRWRDDRRYKKG-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-5-21-17(24)15-16(20-11-22(15)12(3)18(25)28-6-2)23(19(21)26)13-8-7-9-14(10-13)27-4/h7-12H,5-6H2,1-4H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate?
ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate has a molecular weight of 386.41 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate is sourced from PubChem (CID 97499622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).