(2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one

C21H25F3N4O4 — CID 67777177

IUPAC(2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one
SMILESCOc1ccccc1[C@@H](O)CN1c2nc(N3CCOCC3)cc(=O)n2C[C@@]1(C)C(F)(F)F
InChIInChI=1S/C21H25F3N4O4/c1-20(21(22,23)24)13-27-18(30)11-17(26-7-9-32-10-8-26)25-19(27)28(20)12-15(29)14-5-3-4-6-16(14)31-2/h3-6,11,15,29H,7-10,12-13H2,1-2H3/t15-,20-/m0/s1
InChIKeyQIYWYIVHYFDSTP-YWZLYKJASA-N
MW454.45 g/mol
LogP1.96
Rot. Bonds5

About (2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one

(2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one (PubChem CID 67777177) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one
PubChem CID67777177
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name(2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one
SMILESCOc1ccccc1[C@@H](O)CN1c2nc(N3CCOCC3)cc(=O)n2C[C@@]1(C)C(F)(F)F
InChIInChI=1S/C21H25F3N4O4/c1-20(21(22,23)24)13-27-18(30)11-17(26-7-9-32-10-8-26)25-19(27)28(20)12-15(29)14-5-3-4-6-16(14)31-2/h3-6,11,15,29H,7-10,12-13H2,1-2H3/t15-,20-/m0/s1
InChIKeyQIYWYIVHYFDSTP-YWZLYKJASA-N
XLogP1.96
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-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 (2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of (2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one (CID 67777177) is (2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for (2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for (2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one is COc1ccccc1[C@@H](O)CN1c2nc(N3CCOCC3)cc(=O)n2C[C@@]1(C)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The InChIKey is QIYWYIVHYFDSTP-YWZLYKJASA-N. The full InChI is InChI=1S/C21H25F3N4O4/c1-20(21(22,23)24)13-27-18(30)11-17(26-7-9-32-10-8-26)25-19(27)28(20)12-15(29)14-5-3-4-6-16(14)31-2/h3-6,11,15,29H,7-10,12-13H2,1-2H3/t15-,20-/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
(2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one has a molecular weight of 454.45 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-2-methyl-7-morpholin-4-yl-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 67777177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).