(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate

C20H23N5O5 — CID 14537332

IUPAC(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate
SMILESCn1c(=O)c2c(ncn2COC(=O)c2cccc(CN3CCOCC3)c2)n(C)c1=O
InChIInChI=1S/C20H23N5O5/c1-22-17-16(18(26)23(2)20(22)28)25(12-21-17)13-30-19(27)15-5-3-4-14(10-15)11-24-6-8-29-9-7-24/h3-5,10,12H,6-9,11,13H2,1-2H3
InChIKeyKBMRQCFPJIFOOV-UHFFFAOYSA-N
MW413.43 g/mol
LogP0.08
Rot. Bonds5

About (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate

(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate (PubChem CID 14537332) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate
PubChem CID14537332
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate
SMILESCn1c(=O)c2c(ncn2COC(=O)c2cccc(CN3CCOCC3)c2)n(C)c1=O
InChIInChI=1S/C20H23N5O5/c1-22-17-16(18(26)23(2)20(22)28)25(12-21-17)13-30-19(27)15-5-3-4-14(10-15)11-24-6-8-29-9-7-24/h3-5,10,12H,6-9,11,13H2,1-2H3
InChIKeyKBMRQCFPJIFOOV-UHFFFAOYSA-N
XLogP0.08
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate (CID 14537332) is (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate is Cn1c(=O)c2c(ncn2COC(=O)c2cccc(CN3CCOCC3)c2)n(C)c1=O.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate?
The InChIKey is KBMRQCFPJIFOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-22-17-16(18(26)23(2)20(22)28)25(12-21-17)13-30-19(27)15-5-3-4-14(10-15)11-24-6-8-29-9-7-24/h3-5,10,12H,6-9,11,13H2,1-2H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate?
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate has a molecular weight of 413.43 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 14537332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).