ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate

C20H22N4O4 — CID 46061347

IUPACethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c1c(=O)n(C1CC1)c(=O)n2-c1cccc(C)c1
InChIInChI=1S/C20H22N4O4/c1-4-28-19(26)13(3)22-11-21-17-16(22)18(25)24(14-8-9-14)20(27)23(17)15-7-5-6-12(2)10-15/h5-7,10-11,13-14H,4,8-9H2,1-3H3
InChIKeyKUDRJSGUYLMMKO-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.12
Rot. Bonds5

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

ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate (PubChem CID 46061347) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
PubChem CID46061347
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Nameethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c1c(=O)n(C1CC1)c(=O)n2-c1cccc(C)c1
InChIInChI=1S/C20H22N4O4/c1-4-28-19(26)13(3)22-11-21-17-16(22)18(25)24(14-8-9-14)20(27)23(17)15-7-5-6-12(2)10-15/h5-7,10-11,13-14H,4,8-9H2,1-3H3
InChIKeyKUDRJSGUYLMMKO-UHFFFAOYSA-N
XLogP2.12
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate?
The IUPAC name of ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate (CID 46061347) is ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate?
The canonical SMILES for ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate is CCOC(=O)C(C)n1cnc2c1c(=O)n(C1CC1)c(=O)n2-c1cccc(C)c1.
What is the InChIKey of ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate?
The InChIKey is KUDRJSGUYLMMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-4-28-19(26)13(3)22-11-21-17-16(22)18(25)24(14-8-9-14)20(27)23(17)15-7-5-6-12(2)10-15/h5-7,10-11,13-14H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate?
ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate has a molecular weight of 382.42 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate is sourced from PubChem (CID 46061347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).