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

C18H18FN4OS+ — CID 163454897

IUPAC[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium
SMILESCSc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@@H](C[OH2+])CC3)n1
InChIInChI=1S/C18H17FN4OS/c1-25-18-20-9-8-14(21-18)17-16(11-2-4-12(19)5-3-11)22-15-7-6-13(10-24)23(15)17/h2-5,8-9,13,24H,6-7,10H2,1H3/p+1/t13-/m1/s1
InChIKeyBJPGCQAFXWUKNB-CYBMUJFWSA-O
MW357.43 g/mol
LogP3.08
Rot. Bonds4

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

[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium (PubChem CID 163454897) has the molecular formula C18H18FN4OS+ and a molecular weight of 357.43 g/mol. Its IUPAC name is [(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium.

Molecular Properties

Compound Name[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium
PubChem CID163454897
Molecular FormulaC18H18FN4OS+
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium
SMILESCSc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@@H](C[OH2+])CC3)n1
InChIInChI=1S/C18H17FN4OS/c1-25-18-20-9-8-14(21-18)17-16(11-2-4-12(19)5-3-11)22-15-7-6-13(10-24)23(15)17/h2-5,8-9,13,24H,6-7,10H2,1H3/p+1/t13-/m1/s1
InChIKeyBJPGCQAFXWUKNB-CYBMUJFWSA-O
XLogP3.08
TPSA66.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 59641089
(5S)-2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 59641223
(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-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 160766811
(5R)-2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methanol
CID 159514185
[2-(4-fluorophenyl)-3-(2-methylsulfanyl-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methanol
CID 69284301
4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
CID 142175758
N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
CID 59641017
4-[5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine
CID 59641084
4-[2-(4-fluorophenyl)-5-(pyrazin-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
CID 59641309
4-[5-[(6-fluoroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
CID 71137551
4-[2-(4-fluorophenyl)-5-(indol-1-ylmethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
CID 71137521
4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
CID 59641098

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium?
The IUPAC name of [(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium (CID 163454897) is [(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium.
What is the SMILES notation for [(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium?
The canonical SMILES for [(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium is CSc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@@H](C[OH2+])CC3)n1.
What is the InChIKey of [(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium?
The InChIKey is BJPGCQAFXWUKNB-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H17FN4OS/c1-25-18-20-9-8-14(21-18)17-16(11-2-4-12(19)5-3-11)22-15-7-6-13(10-24)23(15)17/h2-5,8-9,13,24H,6-7,10H2,1H3/p+1/t13-/m1/s1.
What are the key properties of [(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium?
[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium has a molecular weight of 357.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium is sourced from PubChem (CID 163454897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).