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

C21H24F3N5O2S — CID 154937544

IUPAC(2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one
SMILESCC12CO[C@H](CN1c1cc(=O)n3c(n1)N(CCc1ccc(N)cc1)[C@](S)(C(F)(F)F)C3)C2
InChIInChI=1S/C21H24F3N5O2S/c1-19-9-15(31-12-19)10-29(19)16-8-17(30)27-11-20(32,21(22,23)24)28(18(27)26-16)7-6-13-2-4-14(25)5-3-13/h2-5,8,15,32H,6-7,9-12,25H2,1H3/t15-,19?,20+/m0/s1
InChIKeyKVMROQQHMNTBGS-DVLXCBSQSA-N
MW467.52 g/mol
LogP2.44
Rot. Bonds4

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

(2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one (PubChem CID 154937544) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is (2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name(2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one
PubChem CID154937544
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC Name(2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one
SMILESCC12CO[C@H](CN1c1cc(=O)n3c(n1)N(CCc1ccc(N)cc1)[C@](S)(C(F)(F)F)C3)C2
InChIInChI=1S/C21H24F3N5O2S/c1-19-9-15(31-12-19)10-29(19)16-8-17(30)27-11-20(32,21(22,23)24)28(18(27)26-16)7-6-13-2-4-14(25)5-3-13/h2-5,8,15,32H,6-7,9-12,25H2,1H3/t15-,19?,20+/m0/s1
InChIKeyKVMROQQHMNTBGS-DVLXCBSQSA-N
XLogP2.44
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of (2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one (CID 154937544) is (2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for (2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for (2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one is CC12CO[C@H](CN1c1cc(=O)n3c(n1)N(CCc1ccc(N)cc1)[C@](S)(C(F)(F)F)C3)C2.
What is the InChIKey of (2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The InChIKey is KVMROQQHMNTBGS-DVLXCBSQSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-19-9-15(31-12-19)10-29(19)16-8-17(30)27-11-20(32,21(22,23)24)28(18(27)26-16)7-6-13-2-4-14(25)5-3-13/h2-5,8,15,32H,6-7,9-12,25H2,1H3/t15-,19?,20+/m0/s1.
What are the key properties of (2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
(2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one has a molecular weight of 467.52 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(4-aminophenyl)ethyl]-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-sulfanyl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 154937544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).