5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C20H23F3N6O2 — CID 166760561

IUPAC5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CN(c2c(-c3ccccc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)C[C@H](C)O1
InChIInChI=1S/C20H23F3N6O2/c1-12-10-27(11-13(2)31-12)16-15(14-6-4-3-5-7-14)25-18(24)29-17(16)26-28(19(29)30)9-8-20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H2,24,25)/t12-,13+
InChIKeyKDXJBMRQWCTPSO-BETUJISGSA-N
MW436.44 g/mol
LogP2.71
Rot. Bonds4

About 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 166760561) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID166760561
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CN(c2c(-c3ccccc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)C[C@H](C)O1
InChIInChI=1S/C20H23F3N6O2/c1-12-10-27(11-13(2)31-12)16-15(14-6-4-3-5-7-14)25-18(24)29-17(16)26-28(19(29)30)9-8-20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H2,24,25)/t12-,13+
InChIKeyKDXJBMRQWCTPSO-BETUJISGSA-N
XLogP2.71
TPSA90.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 166760561) is 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is C[C@@H]1CN(c2c(-c3ccccc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)C[C@H](C)O1.
What is the InChIKey of 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is KDXJBMRQWCTPSO-BETUJISGSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-12-10-27(11-13(2)31-12)16-15(14-6-4-3-5-7-14)25-18(24)29-17(16)26-28(19(29)30)9-8-20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H2,24,25)/t12-,13+.
What are the key properties of 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 436.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 166760561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).