2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one

C21H22F3N5O3 — CID 126962583

IUPAC2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one
SMILESCc1ncccc1C(=O)CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC1(C)C(F)(F)F
InChIInChI=1S/C21H22F3N5O3/c1-12-15(4-3-5-25-12)16(30)9-29-19-26-17(27-8-14-6-13(27)10-32-14)7-18(31)28(19)11-20(29,2)21(22,23)24/h3-5,7,13-14H,6,8-11H2,1-2H3/t13-,14-,20?/m0/s1
InChIKeyAMIRZPHYHVBRIN-JWDIZXQDSA-N
MW449.43 g/mol
LogP1.95
Rot. Bonds4

About 2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one

2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one (PubChem CID 126962583) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one
PubChem CID126962583
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one
SMILESCc1ncccc1C(=O)CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC1(C)C(F)(F)F
InChIInChI=1S/C21H22F3N5O3/c1-12-15(4-3-5-25-12)16(30)9-29-19-26-17(27-8-14-6-13(27)10-32-14)7-18(31)28(19)11-20(29,2)21(22,23)24/h3-5,7,13-14H,6,8-11H2,1-2H3/t13-,14-,20?/m0/s1
InChIKeyAMIRZPHYHVBRIN-JWDIZXQDSA-N
XLogP1.95
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of 2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one (CID 126962583) is 2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one is Cc1ncccc1C(=O)CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC1(C)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The InChIKey is AMIRZPHYHVBRIN-JWDIZXQDSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12-15(4-3-5-25-12)16(30)9-29-19-26-17(27-8-14-6-13(27)10-32-14)7-18(31)28(19)11-20(29,2)21(22,23)24/h3-5,7,13-14H,6,8-11H2,1-2H3/t13-,14-,20?/m0/s1.
What are the key properties of 2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one has a molecular weight of 449.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-3-pyridinyl)-2-oxoethyl]-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 126962583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).