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

C18H19BrN6O3 — CID 41105864

IUPAC3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESC[C@H]1CN(C(=O)Cn2cnc3c(nnn3-c3ccc(Br)cc3)c2=O)C[C@H](C)O1
InChIInChI=1S/C18H19BrN6O3/c1-11-7-23(8-12(2)28-11)15(26)9-24-10-20-17-16(18(24)27)21-22-25(17)14-5-3-13(19)4-6-14/h3-6,10-12H,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyCOPAQZWZXJTCJJ-RYUDHWBXSA-N
MW447.29 g/mol
LogP1.38
Rot. Bonds3

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

3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 41105864) has the molecular formula C18H19BrN6O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID41105864
Molecular FormulaC18H19BrN6O3
Molecular Weight447.29 g/mol
Exact Mass446.07
IUPAC Name3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESC[C@H]1CN(C(=O)Cn2cnc3c(nnn3-c3ccc(Br)cc3)c2=O)C[C@H](C)O1
InChIInChI=1S/C18H19BrN6O3/c1-11-7-23(8-12(2)28-11)15(26)9-24-10-20-17-16(18(24)27)21-22-25(17)14-5-3-13(19)4-6-14/h3-6,10-12H,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyCOPAQZWZXJTCJJ-RYUDHWBXSA-N
XLogP1.38
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 27603981
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-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476126
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086
6-bromo-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]quinazolin-4-one
CID 51196186
3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 16815722
benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 40865079
6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 5310015
5-bromo-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyridin-2-one
CID 94155096
3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27661543
3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione
CID 7476125
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7475997

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (CID 41105864) is 3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is C[C@H]1CN(C(=O)Cn2cnc3c(nnn3-c3ccc(Br)cc3)c2=O)C[C@H](C)O1.
What is the InChIKey of 3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is COPAQZWZXJTCJJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H19BrN6O3/c1-11-7-23(8-12(2)28-11)15(26)9-24-10-20-17-16(18(24)27)21-22-25(17)14-5-3-13(19)4-6-14/h3-6,10-12H,7-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 447.29 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 41105864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).