2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol

C18H22N6O2 — CID 68506786

IUPAC2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol
SMILESCc1cc(-c2nc(-c3ccc(C(O)CN)cc3)no2)nc(NC(C)C)n1
InChIInChI=1S/C18H22N6O2/c1-10(2)20-18-21-11(3)8-14(22-18)17-23-16(24-26-17)13-6-4-12(5-7-13)15(25)9-19/h4-8,10,15,25H,9,19H2,1-3H3,(H,20,21,22)
InChIKeyCULIWFPXRXJQNS-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.31
Rot. Bonds6

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

2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol (PubChem CID 68506786) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol.

Molecular Properties

Compound Name2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol
PubChem CID68506786
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol
SMILESCc1cc(-c2nc(-c3ccc(C(O)CN)cc3)no2)nc(NC(C)C)n1
InChIInChI=1S/C18H22N6O2/c1-10(2)20-18-21-11(3)8-14(22-18)17-23-16(24-26-17)13-6-4-12(5-7-13)15(25)9-19/h4-8,10,15,25H,9,19H2,1-3H3,(H,20,21,22)
InChIKeyCULIWFPXRXJQNS-UHFFFAOYSA-N
XLogP2.31
TPSA122.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol with MolForge

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Related Compounds

[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
(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
2-amino-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66167737
(1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107916279
2-N-(4,6-dimethylpyrimidin-2-yl)propane-1,2-diamine
CID 63732356
5-[3-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-inden-5-yl]-N-propan-2-yl-1,3,4-oxadiazol-2-amine
CID 159270346
5-[2-ethyl-4-[5-[2-(ethylamino)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2,4-dihydroxypentanamide
CID 68735300
fluoro-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 141345284
2-amino-1-[4-(3,4-dimethylphenyl)-6-methylpyrimidin-2-yl]ethanol
CID 116895841
ethyl 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79475467
2,4-bis[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]pentan-3-one
CID 174613758

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol?
The IUPAC name of 2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol (CID 68506786) is 2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol.
What is the SMILES notation for 2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol?
The canonical SMILES for 2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol is Cc1cc(-c2nc(-c3ccc(C(O)CN)cc3)no2)nc(NC(C)C)n1.
What is the InChIKey of 2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol?
The InChIKey is CULIWFPXRXJQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-10(2)20-18-21-11(3)8-14(22-18)17-23-16(24-26-17)13-6-4-12(5-7-13)15(25)9-19/h4-8,10,15,25H,9,19H2,1-3H3,(H,20,21,22).
What are the key properties of 2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol?
2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol has a molecular weight of 354.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol is sourced from PubChem (CID 68506786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).