3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one

C20H24N6O5 — CID 18561952

IUPAC3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2nnc3c(=O)n(CC(=O)N4CC(C)OC(C)C4)cnc32)cc1OC
InChIInChI=1S/C20H24N6O5/c1-12-8-24(9-13(2)31-12)17(27)10-25-11-21-19-18(20(25)28)22-23-26(19)14-5-6-15(29-3)16(7-14)30-4/h5-7,11-13H,8-10H2,1-4H3
InChIKeyHHCCXEVMLSBJLO-UHFFFAOYSA-N
MW428.45 g/mol
LogP0.63
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one

3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 18561952) has the molecular formula C20H24N6O5 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID18561952
Molecular FormulaC20H24N6O5
Molecular Weight428.45 g/mol
Exact Mass428.18
IUPAC Name3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2nnc3c(=O)n(CC(=O)N4CC(C)OC(C)C4)cnc32)cc1OC
InChIInChI=1S/C20H24N6O5/c1-12-8-24(9-13(2)31-12)17(27)10-25-11-21-19-18(20(25)28)22-23-26(19)14-5-6-15(29-3)16(7-14)30-4/h5-7,11-13H,8-10H2,1-4H3
InChIKeyHHCCXEVMLSBJLO-UHFFFAOYSA-N
XLogP0.63
TPSA113.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (CID 18561952) is 3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CC(C)OC(C)C4)cnc32)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HHCCXEVMLSBJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O5/c1-12-8-24(9-13(2)31-12)17(27)10-25-11-21-19-18(20(25)28)22-23-26(19)14-5-6-15(29-3)16(7-14)30-4/h5-7,11-13H,8-10H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 428.45 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 18561952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).