methyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate

C15H21N5O5 — CID 3869511

IUPACmethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H21N5O5/c1-17-13-12(14(22)18(2)15(17)23)20(9-11(21)24-3)10(16-13)8-19-4-6-25-7-5-19/h4-9H2,1-3H3
InChIKeyDFVODWHOFQDUHM-UHFFFAOYSA-N
MW351.36 g/mol
LogP-1.56
Rot. Bonds4

About methyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate

methyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate (PubChem CID 3869511) has the molecular formula C15H21N5O5 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate
PubChem CID3869511
Molecular FormulaC15H21N5O5
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC Namemethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H21N5O5/c1-17-13-12(14(22)18(2)15(17)23)20(9-11(21)24-3)10(16-13)8-19-4-6-25-7-5-19/h4-9H2,1-3H3
InChIKeyDFVODWHOFQDUHM-UHFFFAOYSA-N
XLogP-1.56
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 5-1.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of methyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate (CID 3869511) is methyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for methyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for methyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate is COC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate?
The InChIKey is DFVODWHOFQDUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5/c1-17-13-12(14(22)18(2)15(17)23)20(9-11(21)24-3)10(16-13)8-19-4-6-25-7-5-19/h4-9H2,1-3H3.
What are the key properties of methyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate?
methyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate has a molecular weight of 351.36 g/mol, XLogP of -1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 3869511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).