[2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate

C19H23N5O5S — CID 87479192

IUPAC[2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate
SMILESCc1cc(-c2nc(-c3ccc(C(O)COS(C)(=O)=O)cc3)no2)nc(NC(C)C)n1
InChIInChI=1S/C19H23N5O5S/c1-11(2)20-19-21-12(3)9-15(22-19)18-23-17(24-29-18)14-7-5-13(6-8-14)16(25)10-28-30(4,26)27/h5-9,11,16,25H,10H2,1-4H3,(H,20,21,22)
InChIKeyFBEMKNFBTOGZTK-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.33
Rot. Bonds8

About [2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate

[2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate (PubChem CID 87479192) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is [2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate
PubChem CID87479192
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Name[2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate
SMILESCc1cc(-c2nc(-c3ccc(C(O)COS(C)(=O)=O)cc3)no2)nc(NC(C)C)n1
InChIInChI=1S/C19H23N5O5S/c1-11(2)20-19-21-12(3)9-15(22-19)18-23-17(24-29-18)14-7-5-13(6-8-14)16(25)10-28-30(4,26)27/h5-9,11,16,25H,10H2,1-4H3,(H,20,21,22)
InChIKeyFBEMKNFBTOGZTK-UHFFFAOYSA-N
XLogP2.33
TPSA140.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol
CID 68506786
(4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide
CID 140553710
ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate
CID 68508340
[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87402550
N-(4,6-dimethylpyrimidin-2-yl)-4-(1-hydroxyethyl)benzenesulfonamide
CID 43507234
N-[[4-[5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-propan-2-ylpropan-2-amine
CID 58538793
5-[2-ethyl-4-[5-[2-(ethylamino)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2,4-dihydroxypentanamide
CID 68735300
(cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid
CID 158325207
4,6-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine
CID 94006047
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354653
2,4-bis[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]pentan-3-one
CID 174613758
N-[3-[4-[5-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 68505896

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate?
The IUPAC name of [2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate (CID 87479192) is [2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate.
What is the SMILES notation for [2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate?
The canonical SMILES for [2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate is Cc1cc(-c2nc(-c3ccc(C(O)COS(C)(=O)=O)cc3)no2)nc(NC(C)C)n1.
What is the InChIKey of [2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate?
The InChIKey is FBEMKNFBTOGZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-11(2)20-19-21-12(3)9-15(22-19)18-23-17(24-29-18)14-7-5-13(6-8-14)16(25)10-28-30(4,26)27/h5-9,11,16,25H,10H2,1-4H3,(H,20,21,22).
What are the key properties of [2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate?
[2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate has a molecular weight of 433.49 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] methanesulfonate is sourced from PubChem (CID 87479192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).