1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol

C18H20BrN5O2 — CID 58070512

IUPAC1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCc1ccc(-c2cc(-c3nc(Br)cnc3N)on2)cc1
InChIInChI=1S/C18H20BrN5O2/c1-18(2,25)10-21-8-11-3-5-12(6-4-11)13-7-14(26-24-13)16-17(20)22-9-15(19)23-16/h3-7,9,21,25H,8,10H2,1-2H3,(H2,20,22)
InChIKeySBMPQYAYBHNOMR-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.00
Rot. Bonds6

About 1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol

1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol (PubChem CID 58070512) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol
PubChem CID58070512
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCc1ccc(-c2cc(-c3nc(Br)cnc3N)on2)cc1
InChIInChI=1S/C18H20BrN5O2/c1-18(2,25)10-21-8-11-3-5-12(6-4-11)13-7-14(26-24-13)16-17(20)22-9-15(19)23-16/h3-7,9,21,25H,8,10H2,1-2H3,(H2,20,22)
InChIKeySBMPQYAYBHNOMR-UHFFFAOYSA-N
XLogP3.00
TPSA110.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol (CID 58070512) is 1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol is CC(C)(O)CNCc1ccc(-c2cc(-c3nc(Br)cnc3N)on2)cc1.
What is the InChIKey of 1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol?
The InChIKey is SBMPQYAYBHNOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-18(2,25)10-21-8-11-3-5-12(6-4-11)13-7-14(26-24-13)16-17(20)22-9-15(19)23-16/h3-7,9,21,25H,8,10H2,1-2H3,(H2,20,22).
What are the key properties of 1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol?
1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol has a molecular weight of 418.30 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(3-amino-6-bromopyrazin-2-yl)-1,2-oxazol-3-yl]phenyl]methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 58070512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).