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

C21H22F3N5O2 — CID 166767950

IUPAC5-amino-8-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CC(c2c(-c3ccccc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)=C[C@H](C)O1
InChIInChI=1S/C21H22F3N5O2/c1-12-10-15(11-13(2)31-12)16-17(14-6-4-3-5-7-14)26-19(25)29-18(16)27-28(20(29)30)9-8-21(22,23)24/h3-7,10,12-13H,8-9,11H2,1-2H3,(H2,25,26)/t12-,13+/m0/s1
InChIKeyOXTRSOVDEBIWBM-QWHCGFSZSA-N
MW433.43 g/mol
LogP3.67
Rot. Bonds4

About 5-amino-8-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-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-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 166767950) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 5-amino-8-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-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-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID166767950
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name5-amino-8-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CC(c2c(-c3ccccc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)=C[C@H](C)O1
InChIInChI=1S/C21H22F3N5O2/c1-12-10-15(11-13(2)31-12)16-17(14-6-4-3-5-7-14)26-19(25)29-18(16)27-28(20(29)30)9-8-21(22,23)24/h3-7,10,12-13H,8-9,11H2,1-2H3,(H2,25,26)/t12-,13+/m0/s1
InChIKeyOXTRSOVDEBIWBM-QWHCGFSZSA-N
XLogP3.67
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-amino-8-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-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-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 166767950) is 5-amino-8-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-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-dimethyl-3,6-dihydro-2H-pyran-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-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is C[C@@H]1CC(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-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is OXTRSOVDEBIWBM-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-12-10-15(11-13(2)31-12)16-17(14-6-4-3-5-7-14)26-19(25)29-18(16)27-28(20(29)30)9-8-21(22,23)24/h3-7,10,12-13H,8-9,11H2,1-2H3,(H2,25,26)/t12-,13+/m0/s1.
What are the key properties of 5-amino-8-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-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-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 433.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 166767950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).