8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane

C22H31BrN4O2S — CID 165132828

IUPAC8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane
SMILESCC.CC.COCc1cnc(SC)nc1OCc1cn2cc(C3CC3)cc(Br)c2n1
InChIInChI=1S/C18H19BrN4O2S.2C2H6/c1-24-9-13-6-20-18(26-2)22-17(13)25-10-14-8-23-7-12(11-3-4-11)5-15(19)16(23)21-14;2*1-2/h5-8,11H,3-4,9-10H2,1-2H3;2*1-2H3
InChIKeyBJLLIMNOAHQYAA-UHFFFAOYSA-N
MW495.49 g/mol
LogP6.26
Rot. Bonds7

About 8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane

8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane (PubChem CID 165132828) has the molecular formula C22H31BrN4O2S and a molecular weight of 495.49 g/mol. Its IUPAC name is 8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane.

Molecular Properties

Compound Name8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane
PubChem CID165132828
Molecular FormulaC22H31BrN4O2S
Molecular Weight495.49 g/mol
Exact Mass494.14
IUPAC Name8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane
SMILESCC.CC.COCc1cnc(SC)nc1OCc1cn2cc(C3CC3)cc(Br)c2n1
InChIInChI=1S/C18H19BrN4O2S.2C2H6/c1-24-9-13-6-20-18(26-2)22-17(13)25-10-14-8-23-7-12(11-3-4-11)5-15(19)16(23)21-14;2*1-2/h5-8,11H,3-4,9-10H2,1-2H3;2*1-2H3
InChIKeyBJLLIMNOAHQYAA-UHFFFAOYSA-N
XLogP6.26
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane?
The IUPAC name of 8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane (CID 165132828) is 8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane.
What is the SMILES notation for 8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane?
The canonical SMILES for 8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane is CC.CC.COCc1cnc(SC)nc1OCc1cn2cc(C3CC3)cc(Br)c2n1.
What is the InChIKey of 8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane?
The InChIKey is BJLLIMNOAHQYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2S.2C2H6/c1-24-9-13-6-20-18(26-2)22-17(13)25-10-14-8-23-7-12(11-3-4-11)5-15(19)16(23)21-14;2*1-2/h5-8,11H,3-4,9-10H2,1-2H3;2*1-2H3.
What are the key properties of 8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane?
8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane has a molecular weight of 495.49 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-cyclopropyl-2-[[5-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]imidazo[1,2-a]pyridine;ethane is sourced from PubChem (CID 165132828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).