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

C20H24N6O5 — CID 27603981

IUPAC3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2nnc3c(=O)n(CC(=O)N4C[C@@H](C)O[C@@H](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/t12-,13+
InChIKeyHHCCXEVMLSBJLO-BETUJISGSA-N
MW428.45 g/mol
LogP0.63
Rot. Bonds5

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

3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 27603981) has the molecular formula C20H24N6O5 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID27603981
Molecular FormulaC20H24N6O5
Molecular Weight428.45 g/mol
Exact Mass428.18
IUPAC Name3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2nnc3c(=O)n(CC(=O)N4C[C@@H](C)O[C@@H](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/t12-,13+
InChIKeyHHCCXEVMLSBJLO-BETUJISGSA-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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Related Compounds

3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 18561952
3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 41105864
2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
CID 7200078
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476651
6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 43936006
3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865388
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 40865276
ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476641
ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 43935916
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 40865088
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27661543

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (CID 27603981) is 3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is COc1ccc(-n2nnc3c(=O)n(CC(=O)N4C[C@@H](C)O[C@@H](C)C4)cnc32)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HHCCXEVMLSBJLO-BETUJISGSA-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/t12-,13+.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 27603981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).