5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H21F3N6O3 — CID 156863750

IUPAC5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCn1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@@H]4OCC[C@H]4C(F)(F)F)nc23)ccc1=O
InChIInChI=1S/C23H21F3N6O3/c1-30-11-14(7-8-17(30)33)18-19(13-5-3-2-4-6-13)28-21(27)32-20(18)29-31(22(32)34)12-16-15(9-10-35-16)23(24,25)26/h2-8,11,15-16H,9-10,12H2,1H3,(H2,27,28)/t15-,16+/m1/s1
InChIKeyJMDSXOIJZCCUQC-CVEARBPZSA-N
MW486.45 g/mol
LogP2.47
Rot. Bonds4

About 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863750) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863750
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCn1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@@H]4OCC[C@H]4C(F)(F)F)nc23)ccc1=O
InChIInChI=1S/C23H21F3N6O3/c1-30-11-14(7-8-17(30)33)18-19(13-5-3-2-4-6-13)28-21(27)32-20(18)29-31(22(32)34)12-16-15(9-10-35-16)23(24,25)26/h2-8,11,15-16H,9-10,12H2,1H3,(H2,27,28)/t15-,16+/m1/s1
InChIKeyJMDSXOIJZCCUQC-CVEARBPZSA-N
XLogP2.47
TPSA109.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863750) is 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cn1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@@H]4OCC[C@H]4C(F)(F)F)nc23)ccc1=O.
What is the InChIKey of 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is JMDSXOIJZCCUQC-CVEARBPZSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-30-11-14(7-8-17(30)33)18-19(13-5-3-2-4-6-13)28-21(27)32-20(18)29-31(22(32)34)12-16-15(9-10-35-16)23(24,25)26/h2-8,11,15-16H,9-10,12H2,1H3,(H2,27,28)/t15-,16+/m1/s1.
What are the key properties of 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 486.45 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).