(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

C21H19FN6S — CID 59641223

IUPAC(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
SMILESCSc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccnc2)CC3)n1
InChIInChI=1S/C21H19FN6S/c1-29-21-24-9-8-17(25-21)20-19(14-2-4-15(22)5-3-14)26-18-7-6-16(28(18)20)12-27-11-10-23-13-27/h2-5,8-11,13,16H,6-7,12H2,1H3/t16-/m0/s1
InChIKeyWWFJATZJMUZZCU-INIZCTEOSA-N
MW406.49 g/mol
LogP4.25
Rot. Bonds5

About (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole (PubChem CID 59641223) has the molecular formula C21H19FN6S and a molecular weight of 406.49 g/mol. Its IUPAC name is (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole.

Molecular Properties

Compound Name(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
PubChem CID59641223
Molecular FormulaC21H19FN6S
Molecular Weight406.49 g/mol
Exact Mass406.14
IUPAC Name(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
SMILESCSc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccnc2)CC3)n1
InChIInChI=1S/C21H19FN6S/c1-29-21-24-9-8-17(25-21)20-19(14-2-4-15(22)5-3-14)26-18-7-6-16(28(18)20)12-27-11-10-23-13-27/h2-5,8-11,13,16H,6-7,12H2,1H3/t16-/m0/s1
InChIKeyWWFJATZJMUZZCU-INIZCTEOSA-N
XLogP4.25
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
The IUPAC name of (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole (CID 59641223) is (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole.
What is the SMILES notation for (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
The canonical SMILES for (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole is CSc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccnc2)CC3)n1.
What is the InChIKey of (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
The InChIKey is WWFJATZJMUZZCU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19FN6S/c1-29-21-24-9-8-17(25-21)20-19(14-2-4-15(22)5-3-14)26-18-7-6-16(28(18)20)12-27-11-10-23-13-27/h2-5,8-11,13,16H,6-7,12H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole has a molecular weight of 406.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole is sourced from PubChem (CID 59641223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).