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

C14H19N5O5 — CID 4145817

IUPACmethyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H19N5O5/c1-17-12-11(13(21)16-14(17)22)19(8-10(20)23-2)9(15-12)7-18-3-5-24-6-4-18/h3-8H2,1-2H3,(H,16,21,22)
InChIKeyQRYHWQWQPOBQIB-UHFFFAOYSA-N
MW337.34 g/mol
LogP-1.57
Rot. Bonds4

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

methyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate (PubChem CID 4145817) has the molecular formula C14H19N5O5 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate
PubChem CID4145817
Molecular FormulaC14H19N5O5
Molecular Weight337.34 g/mol
Exact Mass337.14
IUPAC Namemethyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H19N5O5/c1-17-12-11(13(21)16-14(17)22)19(8-10(20)23-2)9(15-12)7-18-3-5-24-6-4-18/h3-8H2,1-2H3,(H,16,21,22)
InChIKeyQRYHWQWQPOBQIB-UHFFFAOYSA-N
XLogP-1.57
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of methyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate (CID 4145817) is methyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for methyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for methyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate is COC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of methyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate?
The InChIKey is QRYHWQWQPOBQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O5/c1-17-12-11(13(21)16-14(17)22)19(8-10(20)23-2)9(15-12)7-18-3-5-24-6-4-18/h3-8H2,1-2H3,(H,16,21,22).
What are the key properties of methyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate?
methyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate has a molecular weight of 337.34 g/mol, XLogP of -1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 4145817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).